<div dir="ltr"><div>Dear Matthias:</div><div>good evening.</div><div><br></div><div>The example I try to deal with makes it apparent</div><div>that the CP2K fundamental trump-card (at present) is the OT protocol for SCF.</div><div>May be, if any possible improvement - this would concern "only" the SCF.</div><div><br></div><div>(This reminds me the scf=xqc magic in "the alternative reality".)<br></div><div><br></div><div>So, giving a job for SCF developer might be the key for the future.</div><div>:-)</div><div>Please, forgive me: I wish the CP2K team would forgive me.</div><div>You are great !<br></div><div></div><div><br></div><div>However, I attach comparative sets of files for the LiMn3O4 case.</div><div>The performance is strikingly different.</div><div>Or, a proper match or "two miss-conceptions" happened to compensate each other</div><div>to yield a "suitability".</div><div><br></div><div>If you find a moment, a curiosity and a pit of energy to comment or criticize, I would appreciate, much.</div><div>If one of those is damaged - please, forgive and disregard.</div><div><br></div><div>Nice weekend.<br></div><div>With best,</div><div>Victor<br></div><div><br></div><div>PS:<br></div><div>After two days, I am still "hurt" by your perspective on the dangling bonds optimization.</div><div>:-)<br></div><div>Well, I think, any metal-organic system consists nothing but a stet of dangling bonds, usually.</div><div>My data base accounts about 1000 systems: normal modes, mulliken, esp, </div><div>natural transition orbitals - all done proper.</div><div>All of them are just dangling bonds about a metal,</div><div>save the "core" metallocenes, roussin's salts and some "core" cubanes.</div><div>Of course, trying to step from a solid state to a metal-organic is a puzzle.</div><div>Such chemistry blows my mind, in fact.<br></div><div>Victor<br></div><div> <br></div><div><br></div><div> <br></div><div><br></div><div> <br></div></div><br><div class="gmail_quote"><div dir="ltr" class="gmail_attr">On Fri, Jul 7, 2023 at 4:35 PM Krack Matthias <<a href="mailto:matthias.krack@psi.ch">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 class="msg-2438764342280812725"> <div style="overflow-wrap: break-word;" lang="en-CH"> <div class="m_-2438764342280812725WordSection1"> <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">I doubt that you will get rid of all dangling bonds, because the actual oxidation and/or spin states of the atoms come from your “wish list” in order meet your (chemical) expectations based on the imposed stoichiometry. Anyway, you should adjust a few things in your input just to have any hope of success, i.e. convergence:<u></u><u></u></span></p> <ul style="margin-top:0cm" type="disc"> <li class="m_-2438764342280812725MsoListParagraph" style="margin-left:0cm"><span style="font-size:11pt" lang="EN-US">Use “analytic” or “MT” as PSOLVER<u></u><u></u></span></li><li class="m_-2438764342280812725MsoListParagraph" style="margin-left:0cm"><span style="font-size:11pt" lang="EN-US">Use “LSD”<u></u><u></u></span></li><li class="m_-2438764342280812725MsoListParagraph" style="margin-left:0cm"><span style="font-size:11pt" lang="EN-US">Try a larger smearing temperature, e.g. 1000-2000 K, that value is not related to the ambient temperature<u></u><u></u></span></li><li class="m_-2438764342280812725MsoListParagraph" style="margin-left:0cm"><span style="font-size:11pt" lang="EN-US">Use a smaller mixing ALPHA, e.g. 0.1 instead of 0.4.<u></u><u></u></span></li></ul> <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">HTH<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_-2438764342280812725mail-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>Friday, 7 July 2023 at 14:13<br> <b>To: </b><a href="mailto:cp2k@googlegroups.com" target="_blank">cp2k@googlegroups.com</a> <<a href="mailto:cp2k@googlegroups.com" target="_blank">cp2k@googlegroups.com</a>><br> <b>Subject: </b>Re: [CP2K:19085] LiMnO2 isolated cluster<u></u><u></u></span></p> </div> <div> <div> <p class="MsoNormal" style="margin-left:36pt"><span style="font-size:11pt">Dear Matthias,<u></u><u></u></span></p> </div> <div> <p class="MsoNormal" style="margin-left:36pt"><span style="font-size:11pt">thank you for the kind reply<u></u><u></u></span></p> </div> <div> <p class="MsoNormal" style="margin-left:36pt"><span style="font-size:11pt">an for the explanations.<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 was thinking about the dangling bonds and about the nature of Manganese ions.<u></u><u></u></span></p> </div> <div> <p class="MsoNormal" style="margin-left:36pt"><span style="font-size:11pt">Here is my current adaptation for LiMn3O4 material project mp-34650:<u></u><u></u></span></p> </div> <div> <p class="MsoNormal" style="margin-left:36pt"><span style="font-size:11pt">where <u></u><u></u></span></p> </div> <div> <p class="MsoNormal" style="margin-left:36pt"><span style="font-size:11pt">1) there are no dangling bonds <u></u><u></u></span></p> </div> <div> <p class="MsoNormal" style="margin-left:36pt"><span style="font-size:11pt">2) all Mn2+ and Mn3+ are patterned to sum-up a singlet.<u></u><u></u></span></p> </div> <div> <p class="MsoNormal" style="margin-left:36pt"><span style="font-size:11pt">3) DFT+U is introduced.<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">In respect to smallness and deformations.<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">Well, actually, in bio-inorganic systems, often (if not almost always), experiments concern <u></u><u></u></span></p> </div> <div> <p class="MsoNormal" style="margin-left:36pt"><span style="font-size:11pt">properties of finite systems. <u></u><u></u></span></p> </div> <div> <p class="MsoNormal" style="margin-left:36pt"><span style="font-size:11pt">A polypeptide associating with a surface of a certain facet "never happens",<u></u><u></u></span></p> </div> <div> <p class="MsoNormal" style="margin-left:36pt"><span style="font-size:11pt">though the PBC formalism is mesmerizingly inviting, indeed.<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 why, I believe addressing structure and electronics of such small clusters,<u></u><u></u></span></p> </div> <div> <p class="MsoNormal" style="margin-left:36pt"><span style="font-size:11pt">as I try to manipulate with, are more likely to attract attention in the near future<u></u><u></u></span></p> </div> <div> <p class="MsoNormal" style="margin-left:36pt"><span style="font-size:11pt">as "realistic" imaginative representations to model electromagnetism upon<u></u><u></u></span></p> </div> <div> <p class="MsoNormal" style="margin-left:36pt"><span style="font-size:11pt">organic binding.<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">Also, I think, computing optical properties when stepping away from the systems under PBC<u></u><u></u></span></p> </div> <div> <p class="MsoNormal" style="margin-left:36pt"><span style="font-size:11pt">might be more feasible and realistic.<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">Thank you.<u></u><u></u></span></p> </div> <div> <p class="MsoNormal" style="margin-left:36pt"><span style="font-size:11pt">With best regards,<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">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:<u></u><u></u></span></p> </div> <blockquote style="border-color:currentcolor currentcolor currentcolor rgb(204,204,204);border-style:none none none solid;border-width:medium medium medium 1pt;padding:0cm 0cm 0cm 6pt;margin-left:4.8pt;margin-right:0cm"> <div> <div> <div> <p class="MsoNormal" style="margin-left:36pt"> <span style="font-size:11pt" lang="DE-CH">Dear Victor</span><span style="font-size:11pt"><u></u><u></u></span></p> <p class="MsoNormal" style="margin-left:36pt"> <span style="font-size:11pt" lang="DE-CH"> </span><span style="font-size:11pt"><u></u><u></u></span></p> <p class="MsoNormal" style="margin-left:36pt"> <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.</span><span style="font-size:11pt"><u></u><u></u></span></p> <p class="MsoNormal" style="margin-left:36pt"> <span style="font-size:11pt" lang="EN-US"> </span><span style="font-size:11pt"><u></u><u></u></span></p> <p class="MsoNormal" style="margin-left:36pt"> <span style="font-size:11pt" lang="EN-US">Best</span><span style="font-size:11pt"><u></u><u></u></span></p> <p class="MsoNormal" style="margin-left:36pt"> <span style="font-size:11pt" lang="EN-US"> </span><span style="font-size:11pt"><u></u><u></u></span></p> <p class="MsoNormal" style="margin-left:36pt"> <span style="font-size:11pt" lang="EN-US">Matthias</span><span style="font-size:11pt"><u></u><u></u></span></p> <p class="MsoNormal" style="margin-left:36pt"> <span style="font-size:11pt" lang="EN-US"> </span><span style="font-size:11pt"><u></u><u></u></span></p> <div id="m_-2438764342280812725m_8137621718534684274m_-2622661596884350696mail-editor-reference-message-container"> <div> <div style="border-style:solid none none;border-width:1pt medium medium;padding:3pt 0cm 0cm;border-color:currentcolor"> <p class="MsoNormal" style="margin-bottom:12pt;margin-left:72pt"> <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</span><span style="font-size:11pt"><u></u><u></u></span></p> </div> <div> <p class="MsoNormal" style="margin-left:72pt"> <span style="font-size:11pt">Dear users<u></u><u></u></span></p> </div> <div> <p class="MsoNormal" style="margin-left:72pt"> <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:72pt"> <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:72pt"> <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:72pt"> <span style="font-size:11pt"> <u></u><u></u></span></p> </div> <div> <p class="MsoNormal" style="margin-left:72pt"> <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:72pt"> <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:72pt"> <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:72pt"> <span style="font-size:11pt">and magnetization representations as well.<u></u><u></u></span></p> </div> <div> <p class="MsoNormal" style="margin-left:72pt"> <span style="font-size:11pt"> <u></u><u></u></span></p> </div> <div> <p class="MsoNormal" style="margin-left:72pt"> <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:72pt"> <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:72pt"> <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:72pt"> <span style="font-size:11pt">for humanity to progress.<u></u><u></u></span></p> </div> <div> <p class="MsoNormal" style="margin-left:72pt"> <span style="font-size:11pt"> <u></u><u></u></span></p> </div> <div> <p class="MsoNormal" style="margin-left:72pt"> <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:72pt"> <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:72pt"> <span style="font-size:11pt"> <u></u><u></u></span></p> </div> <div> <p class="MsoNormal" style="margin-left:72pt"> <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:72pt"> <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:72pt"> <span style="font-size:11pt"> <u></u><u></u></span></p> </div> <div> <p class="MsoNormal" style="margin-left:72pt"> <span style="font-size:11pt">Victor <u></u><u></u></span></p> </div> <div> <p class="MsoNormal" style="margin-left:72pt"> <span style="font-size:11pt"> <u></u><u></u></span></p> </div> <div> <p class="MsoNormal" style="margin-left:72pt"> <span style="font-size:11pt"> <u></u><u></u></span></p> </div> <div> <p class="MsoNormal" style="margin-left:72pt"> <span style="font-size:11pt"> <u></u><u></u></span></p> </div> <div> <p class="MsoNormal" style="margin-left:72pt"> <span style="font-size:11pt"> <u></u><u></u></span></p> </div> <p class="MsoNormal" style="margin-left:72pt"> <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 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