<div dir="ltr">Dear Thomas<div><br></div><div>Well, I thought it too.</div><div>Actually, I received the input file from person who did previous research,</div><div>and it worked well at Fe3+&Fe2+ lattice(Prussian Blue).</div><div>Now I'm trying to compute at Cr2&Fe2+ and it doesn't work</div><div>although I just changed the transition metal.</div><div><br></div><div>Anyway, by changing multiplicity from 21 to 1, I hope it works well.</div><div><br></div><div>Thanks for your advice.</div><div><br><br>2020년 7월 22일 수요일 오후 2시 49분 32초 UTC+9, tkuehne 님의 말:<blockquote class="gmail_quote" style="margin: 0;margin-left: 0.8ex;border-left: 1px #ccc solid;padding-left: 1ex;"><div style="word-wrap:break-word;line-break:after-white-space">Dear Wabeck, <div><br></div><div>MULTIPLICITY 21, really? </div><div><br></div><div>Greetings, </div><div>Thomas<br><div><br><blockquote type="cite"><div>Am 21.07.2020 um 16:36 schrieb wabeck wabeck <<a href="javascript:" target="_blank" gdf-obfuscated-mailto="T-eMy0CRBAAJ" rel="nofollow" onmousedown="this.href='javascript:';return true;" onclick="this.href='javascript:';return true;">ka...@gmail.com</a>>:</div><br><div><div dir="ltr">Hello, everyone<br><div><br></div><div><div>I'm trying to optimize the structure of host lattice and guest ions.</div><div>When I compute it, they always make bonds.</div><div>Well, I don't want the lattice to make bonds with guests.</div><div>because the guests should be just captured in the lattice.</div><div>Also, each length of lattice(x, y, z axis) is largely different because of those bonding.</div><div><br></div><div>I've already tried to fix atoms, but as you know, it is not a fundamental solution</div><div>because their coordination should be changed by optimization.</div><div><br></div><div>I attached my input file, and coordination which I got after optimization.</div><div><br></div><div><br></div><div><br></div><div>Are there any options not to make bonds between host lattice and guests which I can try?</div><div><br></div><div><br></div><div><br></div><div>Thanks for your attention.</div></div><div><br></div><div><br></div></div><div><br></div>

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