<div dir="ltr"><div>Dear Thomas</div><div><br></div><div>Oh my...</div><div>Now I understand what you say.</div><div>So, you mean, in this case, I should set multiplicity 13.</div><div>yes, you are right. I didn't realize that point.</div><div>I really appreciate you.</div><div><br>2020년 7월 22일 수요일 오후 4시 23분 55초 UTC+9, wabeck wabeck 님의 말:<blockquote class="gmail_quote" style="margin: 0;margin-left: 0.8ex;border-left: 1px #ccc solid;padding-left: 1ex;"><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 rel="nofollow">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>

-- <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 rel="nofollow">c...@googlegroups.com</a>.<br>
To view this discussion on the web visit <a href="https://groups.google.com/d/msgid/cp2k/754542c8-0dea-44fc-a158-19cc59421883o%40googlegroups.com?utm_medium=email&utm_source=footer" rel="nofollow" target="_blank" onmousedown="this.href='https://groups.google.com/d/msgid/cp2k/754542c8-0dea-44fc-a158-19cc59421883o%40googlegroups.com?utm_medium\x3demail\x26utm_source\x3dfooter';return true;" onclick="this.href='https://groups.google.com/d/msgid/cp2k/754542c8-0dea-44fc-a158-19cc59421883o%40googlegroups.com?utm_medium\x3demail\x26utm_source\x3dfooter';return true;">https://groups.google.com/d/<wbr>msgid/cp2k/754542c8-0dea-44fc-<wbr>a158-19cc59421883o%<wbr>40googlegroups.com</a>.<br>
<span><Cr+<a href="http://Fe.xyz" rel="nofollow" target="_blank" onmousedown="this.href='http://www.google.com/url?q\x3dhttp%3A%2F%2FFe.xyz\x26sa\x3dD\x26sntz\x3d1\x26usg\x3dAFQjCNE846p9Sj-TTA8p9fQwWM4pf2NQrg';return true;" onclick="this.href='http://www.google.com/url?q\x3dhttp%3A%2F%2FFe.xyz\x26sa\x3dD\x26sntz\x3d1\x26usg\x3dAFQjCNE846p9Sj-TTA8p9fQwWM4pf2NQrg';return true;">Fe.xyz</a>></span><span><help_me.inp></span></div></blockquote></div><br></div><br><br><div>
<div style="color:rgb(0,0,0);letter-spacing:normal;text-align:start;text-indent:0px;text-transform:none;white-space:normal;word-spacing:0px;word-wrap:break-word"><div style="color:rgb(0,0,0);letter-spacing:normal;text-align:start;text-indent:0px;text-transform:none;white-space:normal;word-spacing:0px;word-wrap:break-word"><div style="color:rgb(0,0,0);letter-spacing:normal;text-align:start;text-indent:0px;text-transform:none;white-space:normal;word-spacing:0px;word-wrap:break-word"><div style="color:rgb(0,0,0);font-family:Helvetica;font-size:12px;font-style:normal;font-weight:normal;letter-spacing:normal;line-height:normal;text-align:start;text-indent:0px;text-transform:none;white-space:normal;word-spacing:0px">==============================</div><div style="color:rgb(0,0,0);font-family:Helvetica;font-size:12px;font-style:normal;font-weight:normal;letter-spacing:normal;line-height:normal;text-align:start;text-indent:0px;text-transform:none;white-space:normal;word-spacing:0px">Thomas D. Kühne</div><div style="color:rgb(0,0,0);font-family:Helvetica;font-size:12px;font-style:normal;font-weight:normal;letter-spacing:normal;line-height:normal;text-align:start;text-indent:0px;text-transform:none;white-space:normal;word-spacing:0px">Dynamics of Condensed Matter</div><div style="color:rgb(0,0,0);font-family:Helvetica;font-size:12px;font-style:normal;font-weight:normal;letter-spacing:normal;line-height:normal;text-align:start;text-indent:0px;text-transform:none;white-space:normal;word-spacing:0px">Chair of Theoretical Chemistry</div><div style="color:rgb(0,0,0);font-family:Helvetica;font-size:12px;font-style:normal;font-weight:normal;letter-spacing:normal;line-height:normal;text-align:start;text-indent:0px;text-transform:none;white-space:normal;word-spacing:0px">University of Paderborn</div><div style="color:rgb(0,0,0);font-family:Helvetica;font-size:12px;font-style:normal;font-weight:normal;letter-spacing:normal;line-height:normal;text-align:start;text-indent:0px;text-transform:none;white-space:normal;word-spacing:0px">Warburger Str. 100</div><div style="color:rgb(0,0,0);font-family:Helvetica;font-size:12px;font-style:normal;font-weight:normal;letter-spacing:normal;line-height:normal;text-align:start;text-indent:0px;text-transform:none;white-space:normal;word-spacing:0px">D-33098 Paderborn</div><div style="color:rgb(0,0,0);font-family:Helvetica;font-size:12px;font-style:normal;font-weight:normal;letter-spacing:normal;line-height:normal;text-align:start;text-indent:0px;text-transform:none;white-space:normal;word-spacing:0px">Germany</div><div style="color:rgb(0,0,0);font-family:Helvetica;font-size:12px;font-style:normal;font-weight:normal;letter-spacing:normal;line-height:normal;text-align:start;text-indent:0px;text-transform:none;white-space:normal;word-spacing:0px"><a rel="nofollow">td...@mail.upb.de</a></div><div style="color:rgb(0,0,0);font-family:Helvetica;font-size:12px;font-style:normal;font-weight:normal;letter-spacing:normal;line-height:normal;text-align:start;text-indent:0px;text-transform:none;white-space:normal;word-spacing:0px">+49/(0)5251/60-5726</div></div></div></div>
</div>
<br></div></blockquote></div></div></blockquote></div></div>