<div dir="ltr"><div>Dear Matthias,</div><div>thank you for the kind reply</div><div>an for the explanations.<br></div><div><br></div><div></div><div>I was thinking about the dangling bonds and about the nature of Manganese ions.</div><div>Here is my current adaptation for LiMn3O4 material project mp-34650:</div><div>where <br></div><div>1) there are no dangling bonds <br></div><div>2) all Mn2+ and Mn3+ are patterned to sum-up a singlet.</div><div>3) DFT+U is introduced.</div><div><br></div><div>In respect to smallness and deformations.</div><div><br></div><div>Well, actually, in bio-inorganic systems, often (if not almost always), experiments concern <br></div><div>properties of finite systems. <br></div><div>A polypeptide associating with a surface of a certain facet "never happens",</div><div>though the PBC formalism is mesmerizingly inviting, indeed.</div><div><br></div><div>This is why, I believe addressing structure and electronics of such small clusters,</div><div>as I try to manipulate with, are more likely to attract attention in the near future</div><div>as "realistic" imaginative representations to model electromagnetism upon</div><div>organic binding.</div><div><br></div><div>Also, I think, computing optical properties when stepping away from the systems under PBC</div><div>might be more feasible and realistic.</div><div> <br></div><div>Thank you.</div><div>With best regards,</div><div>Victor</div></div><br><div class="gmail_quote"><div dir="ltr" class="gmail_attr">On Fri, Jul 7, 2023 at 2:37 PM Krack Matthias <<a href="mailto:matthias.krack@psi.ch" target="_blank">matthias.krack@psi.ch</a>> wrote:<br></div><blockquote class="gmail_quote" style="margin:0px 0px 0px 0.8ex;border-left:1px solid rgb(204,204,204);padding-left:1ex"><div> <div lang="en-CH"> <div> <p class="MsoNormal"><span style="font-size:11pt" lang="DE-CH">Dear Victor<u></u><u></u></span></p> <p class="MsoNormal"><span style="font-size:11pt" lang="DE-CH"><u></u> <u></u></span></p> <p class="MsoNormal"><span style="font-size:11pt" lang="EN-US">Converging such a small isolated cluster with a lot of unsaturated oxygen atoms (i.e. dangling bonds) at the surface will be very difficult. And even if you can converge it, the structure will most likely undergo strong deformations during a structure relaxation.<u></u><u></u></span></p> <p class="MsoNormal"><span style="font-size:11pt" lang="EN-US"><u></u> <u></u></span></p> <p class="MsoNormal"><span style="font-size:11pt" lang="EN-US">Best<u></u><u></u></span></p> <p class="MsoNormal"><span style="font-size:11pt" lang="EN-US"><u></u> <u></u></span></p> <p class="MsoNormal"><span style="font-size:11pt" lang="EN-US">Matthias<u></u><u></u></span></p> <p class="MsoNormal"><span style="font-size:11pt" lang="EN-US"><u></u> <u></u></span></p> <div id="m_8137621718534684274m_-2622661596884350696mail-editor-reference-message-container"> <div> <div style="border-color:rgb(181,196,223) currentcolor currentcolor;border-style:solid none none;border-width:1pt medium medium;padding:3pt 0cm 0cm"> <p class="MsoNormal" style="margin-right:0cm;margin-bottom:12pt;margin-left:36pt"> <b><span style="font-size:12pt;color:black">From: </span></b><span style="font-size:12pt;color:black"><a href="mailto:cp2k@googlegroups.com" target="_blank">cp2k@googlegroups.com</a> <<a href="mailto:cp2k@googlegroups.com" target="_blank">cp2k@googlegroups.com</a>> on behalf of Victor Volkov <<a href="mailto:volkovskr@gmail.com" target="_blank">volkovskr@gmail.com</a>><br> <b>Date: </b>Thursday, 6 July 2023 at 23:20<br> <b>To: </b>cp2k <<a href="mailto:cp2k@googlegroups.com" target="_blank">cp2k@googlegroups.com</a>><br> <b>Subject: </b>[CP2K:19074] LiMnO2 isolated cluster<u></u><u></u></span></p> </div> <div> <p class="MsoNormal" style="margin-left:36pt"><span style="font-size:11pt">Dear users<u></u><u></u></span></p> </div> <div> <p class="MsoNormal" style="margin-left:36pt"><span style="font-size:11pt">I am exploring various Li/Mn/O2 isolated (non-periodic) clusters.<u></u><u></u></span></p> </div> <div> <p class="MsoNormal" style="margin-left:36pt"><span style="font-size:11pt">Here is a usual-regular fail for the high spin LiMnO2 case<u></u><u></u></span></p> </div> <div> <p class="MsoNormal" style="margin-left:36pt"><span style="font-size:11pt">according the material project LiMnO2_Pmmn_mp-754881.<u></u><u></u></span></p> </div> <div> <p class="MsoNormal" style="margin-left:36pt"><span style="font-size:11pt"><u></u> <u></u></span></p> </div> <div> <p class="MsoNormal" style="margin-left:36pt"><span style="font-size:11pt">This is a case of high spin NEL setting.<u></u><u></u></span></p> </div> <div> <p class="MsoNormal" style="margin-left:36pt"><span style="font-size:11pt">I report this that you would not need to try.<u></u><u></u></span></p> </div> <div> <p class="MsoNormal" style="margin-left:36pt"><span style="font-size:11pt">I am preparing testing antiferromagnetic NEL cases<u></u><u></u></span></p> </div> <div> <p class="MsoNormal" style="margin-left:36pt"><span style="font-size:11pt">and magnetization representations as well.<u></u><u></u></span></p> </div> <div> <p class="MsoNormal" style="margin-left:36pt"><span style="font-size:11pt"><u></u> <u></u></span></p> </div> <div> <p class="MsoNormal" style="margin-left:36pt"><span style="font-size:11pt">I believe, understanding the ocean of CP2K collapses<u></u><u></u></span></p> </div> <div> <p class="MsoNormal" style="margin-left:36pt"><span style="font-size:11pt">to spot the islands of stable solutions<u></u><u></u></span></p> </div> <div> <p class="MsoNormal" style="margin-left:36pt"><span style="font-size:11pt">for Li/Mn/O2 (and analogous composites) is important<u></u><u></u></span></p> </div> <div> <p class="MsoNormal" style="margin-left:36pt"><span style="font-size:11pt">for humanity to progress.<u></u><u></u></span></p> </div> <div> <p class="MsoNormal" style="margin-left:36pt"><span style="font-size:11pt"><u></u> <u></u></span></p> </div> <div> <p class="MsoNormal" style="margin-left:36pt"><span style="font-size:11pt">Do not be too strict on my drive: I live for year on my savings without any support<u></u><u></u></span></p> </div> <div> <p class="MsoNormal" style="margin-left:36pt"><span style="font-size:11pt">in the country of no humility.<u></u><u></u></span></p> </div> <div> <p class="MsoNormal" style="margin-left:36pt"><span style="font-size:11pt"><u></u> <u></u></span></p> </div> <div> <p class="MsoNormal" style="margin-left:36pt"><span style="font-size:11pt">I hope to stimulate students and researchers to post such questions<u></u><u></u></span></p> </div> <div> <p class="MsoNormal" style="margin-left:36pt"><span style="font-size:11pt">to be berserk and help CP2K excellence.<u></u><u></u></span></p> </div> <div> <p class="MsoNormal" style="margin-left:36pt"><span style="font-size:11pt"><u></u> <u></u></span></p> </div> <div> <p class="MsoNormal" style="margin-left:36pt"><span style="font-size:11pt">Victor <u></u><u></u></span></p> </div> <div> <p class="MsoNormal" style="margin-left:36pt"><span style="font-size:11pt"><u></u> <u></u></span></p> </div> <div> <p class="MsoNormal" style="margin-left:36pt"><span style="font-size:11pt"><u></u> <u></u></span></p> </div> <div> <p class="MsoNormal" style="margin-left:36pt"><span style="font-size:11pt"><u></u> <u></u></span></p> </div> <div> <p class="MsoNormal" style="margin-left:36pt"><span style="font-size:11pt"> <u></u><u></u></span></p> </div> <p class="MsoNormal" style="margin-left:36pt"><span style="font-size:11pt">-- <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" target="_blank">cp2k+unsubscribe@googlegroups.com</a>.<br> To view this discussion on the web visit <a href="https://groups.google.com/d/msgid/cp2k/32737a60-546d-447d-b19e-d6f0898053e9n%40googlegroups.com?utm_medium=email&utm_source=footer" target="_blank"> https://groups.google.com/d/msgid/cp2k/32737a60-546d-447d-b19e-d6f0898053e9n%40googlegroups.com</a>.<u></u><u></u></span></p> </div> </div> </div> </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" target="_blank">cp2k+unsubscribe@googlegroups.com</a>.<br> To view this discussion on the web visit <a href="https://groups.google.com/d/msgid/cp2k/ZRAP278MB082744AB9C952BB0FE80047BF42DA%40ZRAP278MB0827.CHEP278.PROD.OUTLOOK.COM?utm_medium=email&utm_source=footer" target="_blank">https://groups.google.com/d/msgid/cp2k/ZRAP278MB082744AB9C952BB0FE80047BF42DA%40ZRAP278MB0827.CHEP278.PROD.OUTLOOK.COM</a>.<br> </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/CAK%2B-SSiQB_F%2BVKQS_oupp91ir3bLLQYDO3G079rsp%3DUSPhPmwg%40mail.gmail.com?utm_medium=email&utm_source=footer">https://groups.google.com/d/msgid/cp2k/CAK%2B-SSiQB_F%2BVKQS_oupp91ir3bLLQYDO3G079rsp%3DUSPhPmwg%40mail.gmail.com</a>.<br />