<div dir="ltr">Good luck. But if you run SCF just fixing occupations makes convergence very difficult...this was exactly what MOM was meant to do.<div><br></div><div>Matt<br><br>On Wednesday, March 20, 2019 at 3:20:25 PM UTC, Xiaoming Wang wrote:<blockquote class="gmail_quote" style="margin: 0;margin-left: 0.8ex;border-left: 1px #ccc solid;padding-left: 1ex;"><div dir="ltr">Hi Matt,<div><br></div><div>Thanks for your information. I have tried MOM for several solid systems but never success either. </div><div>I think the LIST in SMEAR section (if LSD is possible) should do all the work MOM does and should</div><div>also have no convergence issues.</div><div><br></div><div>Best,</div><div>Xiaoming<br><br>On Wednesday, March 20, 2019 at 10:47:22 AM UTC-4, Matt W wrote:<blockquote class="gmail_quote" style="margin:0;margin-left:0.8ex;border-left:1px #ccc solid;padding-left:1ex"><div dir="ltr">This is more or less what the Maximum Overlap Method does ( <a href="https://manual.cp2k.org/cp2k-6_1-branch/CP2K_INPUT/FORCE_EVAL/DFT/SCF/MOM.html" rel="nofollow" target="_blank" onmousedown="this.href='https://www.google.com/url?q\x3dhttps%3A%2F%2Fmanual.cp2k.org%2Fcp2k-6_1-branch%2FCP2K_INPUT%2FFORCE_EVAL%2FDFT%2FSCF%2FMOM.html\x26sa\x3dD\x26sntz\x3d1\x26usg\x3dAFQjCNEwugEmvgWOsdZKQZw3SMB_kLuAIw';return true;" onclick="this.href='https://www.google.com/url?q\x3dhttps%3A%2F%2Fmanual.cp2k.org%2Fcp2k-6_1-branch%2FCP2K_INPUT%2FFORCE_EVAL%2FDFT%2FSCF%2FMOM.html\x26sa\x3dD\x26sntz\x3d1\x26usg\x3dAFQjCNEwugEmvgWOsdZKQZw3SMB_kLuAIw';return true;">MOM</a> ). The code there might be worth a look.<div><br></div><div>However, we have had very little success with it for solid state systems (or anything more complex than a simple peptide).</div><div><br></div><div>Matt<br><br>On Wednesday, March 20, 2019 at 2:21:07 PM UTC, Xiaoming Wang wrote:<blockquote class="gmail_quote" style="margin:0;margin-left:0.8ex;border-left:1px #ccc solid;padding-left:1ex"><div dir="ltr">Hi Matthias,<div><br></div><div>Thanks for your confirmation.</div><div><br></div><div>Best,</div><div>XIaoming<br><br>On Wednesday, March 20, 2019 at 10:18:42 AM UTC-4, Matthias Krack wrote:<blockquote class="gmail_quote" style="margin:0;margin-left:0.8ex;border-left:1px #ccc solid;padding-left:1ex"> <div lang="EN-US" link="blue" vlink="purple"> <div> <p class="MsoNormal"><span lang="EN-GB" style="font-size:11.0pt;font-family:"Calibri",sans-serif;color:#1f497d">Hi Xiaoming</span></p> <p class="MsoNormal"><span lang="EN-GB" style="font-size:11.0pt;font-family:"Calibri",sans-serif;color:#1f497d"> </span></p> <p class="MsoNormal"><span lang="EN-GB" style="font-size:11.0pt;font-family:"Calibri",sans-serif;color:#1f497d">Technically, it should be possible like for RKS to impose fixed occupation patterns both for alpha and beta spin orbitals in the case of UKS.</span></p> <p class="MsoNormal"><span lang="EN-GB" style="font-size:11.0pt;font-family:"Calibri",sans-serif;color:#1f497d"> </span></p> <p class="MsoNormal"><span lang="EN-GB" style="font-size:11.0pt;font-family:"Calibri",sans-serif;color:#1f497d">Matthias</span></p> <p class="MsoNormal"><span lang="EN-GB" style="font-size:11.0pt;font-family:"Calibri",sans-serif;color:#1f497d"> </span></p> <p class="MsoNormal"><b><span style="font-size:11.0pt;font-family:"Calibri",sans-serif">From:</span></b><span style="font-size:11.0pt;font-family:"Calibri",sans-serif"> <a rel="nofollow">cp...@googlegroups.com</a> <<a rel="nofollow">cp...@googlegroups.com</a>> <b>On Behalf Of </b>Xiaoming Wang<br> <b>Sent:</b> Mittwoch, 20. März 2019 14:45<br> <b>To:</b> cp2k <<a rel="nofollow">cp...@googlegroups.com</a>><br> <b>Subject:</b> Re: [CP2K:11446] LIST method in SMEAR section</span></p> <p class="MsoNormal"> </p> <div> <p class="MsoNormal">Hi Matthias,</p> <div> <p class="MsoNormal"> </p> </div> <div> <p class="MsoNormal">Thanks for your reply. I'm dealing with condensed systems but with very localized states. I'd like to use the fixed occupation to simulated approximate excited states. Although the excited triplet state can be obtained by using MULTIPLICITY 3, i cannot calculated the transition dipole moment directly from the unoccupied beta to occupied alpha. ROKS is what I need, but in ROKS the orbitals are not well defined. So I will need the LIST method in SMEAR section. Could you please confirm that the LIST should also work for LSD? In that case, I can modify the code and add a second list for beta spin. I guess for that purpose in set_mo_occupation_2 the aufbau part should be neglected, right?</p> </div> <div> <p class="MsoNormal"> </p> </div> <div> <p class="MsoNormal">Best,</p> </div> <div> <p class="MsoNormal">Xiaoming</p> </div> <div> <p class="MsoNormal"><br> On Wednesday, March 20, 2019 at 6:29:03 AM UTC-4, Matthias Krack wrote:</p> <blockquote style="border:none;border-left:solid #cccccc 1.0pt;padding:0cm 0cm 0cm 6.0pt;margin-left:4.8pt;margin-right:0cm"> <div> <div> <p class="MsoNormal"><span lang="EN-GB" style="font-size:11.0pt;font-family:"Calibri",sans-serif;color:#1f497d">Hi Xiaoming</span></p> <p class="MsoNormal"><span lang="EN-GB" style="font-size:11.0pt;font-family:"Calibri",sans-serif;color:#1f497d"> </span></p> <p class="MsoNormal"><span lang="EN-GB" style="font-size:11.0pt;font-family:"Calibri",sans-serif;color:#1f497d">The method LIST for SMEAR is not working/implemented with LSD, since only one LIST of occupations can be specified in the input. You can only merge the lists from your LSD case using RKS, which results in</span></p> <p class="MsoNormal"><span lang="EN-GB" style="font-size:11.0pt;font-family:"Calibri",sans-serif;color:#1f497d">LIST 2 2 2 1 1</span></p> <p class="MsoNormal"><span lang="EN-GB" style="font-size:11.0pt;font-family:"Calibri",sans-serif;color:#1f497d">Though this smearing method might be useful for specific applications like atomic calculations, I doubt that it is well suited for applications in general.</span></p> <p class="MsoNormal"><span lang="EN-GB" style="font-size:11.0pt;font-family:"Calibri",sans-serif;color:#1f497d"> </span></p> <p class="MsoNormal"><span lang="EN-GB" style="font-size:11.0pt;font-family:"Calibri",sans-serif;color:#1f497d">Matthias</span></p> <p class="MsoNormal"><span lang="EN-GB" style="font-size:11.0pt;font-family:"Calibri",sans-serif;color:#1f497d"> </span></p> <p class="MsoNormal"><b><span style="font-size:11.0pt;font-family:"Calibri",sans-serif">From:</span></b><span style="font-size:11.0pt;font-family:"Calibri",sans-serif"> <a>cp...@googlegroups.com</a> <<a>cp...@googlegroups.com</a>> <b>On Behalf Of </b>Xiaoming Wang<br> <b>Sent:</b> Dienstag, 19. März 2019 21:57<br> <b>To:</b> cp2k <<a>cp...@googlegroups.com</a>><br> <b>Subject:</b> [CP2K:11434] LIST method in SMEAR section</span></p> <p class="MsoNormal"> </p> <div> <p class="MsoNormal">Hello,</p> <div> <p class="MsoNormal"> </p> </div> <div> <p class="MsoNormal">Could anyone please tell me how to properly set the list for LSD calculations? </p> </div> <div> <p class="MsoNormal">For example, if I have 8 electrons, I want to push one electron up, then for </p> </div> <div> <p class="MsoNormal">spin-restricted calculations, the following works.</p> </div> <div> <p class="MsoNormal"> </p> </div> <div> <p class="MsoNormal">ADDED_MOS 1</p> </div> <div> <p class="MsoNormal">&SMEAR</p> </div> <div> <p class="MsoNormal"> SMEAR_METHOD LIST</p> </div> <div> <p class="MsoNormal"> LIST 2 2 2 0 2</p> </div> <div> <p class="MsoNormal">&END SMEAR</p> </div> <div> <p class="MsoNormal"> </p> </div> <div> <p class="MsoNormal">For LSD case, I changed the setup to :</p> </div> <div> <p class="MsoNormal"> </p> </div> <div> <p class="MsoNormal">LSD</p> </div> <div> <div> <p class="MsoNormal">ADDED_MOS 1</p> </div> <div> <p class="MsoNormal">&SMEAR</p> </div> <div> <p class="MsoNormal"> SMEAR_METHOD LIST</p> </div> <div> <p class="MsoNormal"> LIST 1 1 1 0 1 1 1 1 1 0</p> </div> <div> <p class="MsoNormal">&END SMEAR</p> </div> </div> <div> <p class="MsoNormal"> </p> </div> <div> <p class="MsoNormal">However, the above setup didn't work.</p> </div> <div> <p class="MsoNormal"> </p> </div> <div> <p class="MsoNormal">Another question is how to handle thousands of states with occupations of 1?</p> </div> <div> <p class="MsoNormal">Since it is a very lengthy list, is there a handy way for that?</p> </div> <div> <p class="MsoNormal"> </p> </div> <div> <p class="MsoNormal">Best,</p> </div> <div> <p class="MsoNormal">Xiaoming</p> </div> </div> <p class="MsoNormal">-- <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>cp2k+...@googlegroups.com</a>.<br> To post to this group, send email to <a>cp...@googlegroups.com</a>.<br> Visit this group at <a href="https://groups.google.com/group/cp2k" rel="nofollow" target="_blank" onmousedown="this.href='https://groups.google.com/group/cp2k';return true;" onclick="this.href='https://groups.google.com/group/cp2k';return true;"> https://groups.google.com/<wbr>group/cp2k</a>.<br> For more options, visit <a href="https://groups.google.com/d/optout" rel="nofollow" target="_blank" onmousedown="this.href='https://groups.google.com/d/optout';return true;" onclick="this.href='https://groups.google.com/d/optout';return true;"> https://groups.google.com/d/<wbr>optout</a>.</p> </div> </div> </blockquote> </div> </div> <p class="MsoNormal">-- <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">cp2k+...@googlegroups.com</a>.<br> To post to this group, send email to <a rel="nofollow">cp...@googlegroups.com</a>.<br> Visit this group at <a href="https://groups.google.com/group/cp2k" rel="nofollow" target="_blank" onmousedown="this.href='https://groups.google.com/group/cp2k';return true;" onclick="this.href='https://groups.google.com/group/cp2k';return true;">https://groups.google.com/<wbr>group/cp2k</a>.<br> For more options, visit <a href="https://groups.google.com/d/optout" rel="nofollow" target="_blank" onmousedown="this.href='https://groups.google.com/d/optout';return true;" onclick="this.href='https://groups.google.com/d/optout';return true;">https://groups.google.com/d/<wbr>optout</a>.</p> </div> </div> </blockquote></div></div></blockquote></div></div></blockquote></div></div></blockquote></div></div>