<html xmlns:o="urn:schemas-microsoft-com:office:office" xmlns:w="urn:schemas-microsoft-com:office:word" xmlns:m="http://schemas.microsoft.com/office/2004/12/omml" xmlns="http://www.w3.org/TR/REC-html40"> <head> <meta http-equiv="Content-Type" content="text/html; charset=us-ascii"> <meta name="Generator" content="Microsoft Word 15 (filtered medium)"> <style></style> </head> <body lang="en-CH" link="blue" vlink="purple" style="word-wrap:break-word"> <div class="WordSection1"> <p class="MsoNormal"><span lang="EN-US" style="font-size:11.0pt;mso-fareast-language:EN-US">Hi Leopold<o:p></o:p></span></p> <p class="MsoNormal"><span lang="EN-US" style="font-size:11.0pt;mso-fareast-language:EN-US"><o:p> </o:p></span></p> <p class="MsoNormal"><span lang="EN-US" style="font-size:11.0pt;mso-fareast-language:EN-US">You can find an alternate (new) GTH PP for Fe-q16 <a href="https://github.com/cp2k/cp2k-data/blob/master/potentials/GTH_rev/CP2K/PBE/Fe-q16"> here</a>. You can use the same </span><span style="font-size:11.0pt">TZV2P-MOLOPT-SR-GTH-q16</span><span lang="EN-US" style="font-size:11.0pt"> basis set from BASIS_MOLOPT_UZH, although this basis set has not been specifically optimized for this PP.<o:p></o:p></span></p> <p class="MsoNormal"><span lang="EN-US" style="font-size:11.0pt"><o:p> </o:p></span></p> <p class="MsoNormal"><span lang="EN-US" style="font-size:11.0pt">Cheers<o:p></o:p></span></p> <p class="MsoNormal"><span lang="EN-US" style="font-size:11.0pt"><o:p> </o:p></span></p> <p class="MsoNormal"><span lang="EN-US" style="font-size:11.0pt">Matthias</span><span lang="EN-US" style="font-size:11.0pt;mso-fareast-language:EN-US"><o:p></o:p></span></p> <p class="MsoNormal"><span lang="EN-US" style="font-size:11.0pt;mso-fareast-language:EN-US"><o:p> </o:p></span></p> <div style="border:none;border-top:solid #B5C4DF 1.0pt;padding:3.0pt 0cm 0cm 0cm"> <p class="MsoNormal" style="mso-margin-top-alt:0cm;margin-right:0cm;margin-bottom:12.0pt;margin-left:36.0pt"> <b><span style="font-size:12.0pt;color:black">From: </span></b><span style="font-size:12.0pt;color:black">cp2k@googlegroups.com <cp2k@googlegroups.com> on behalf of Leopold Talirz <leopold.talirz@gmail.com><br> <b>Date: </b>Wednesday, 5 October 2022 at 15:18<br> <b>To: </b>cp2k <cp2k@googlegroups.com><br> <b>Subject: </b>[CP2K:17814] Re: magnetic systems in cp2k / AiiDA common workflows<o:p></o:p></span></p> </div> <div> <p class="MsoNormal" style="margin-left:36.0pt"><span style="font-size:11.0pt">Hi Matthias,<o:p></o:p></span></p> </div> <div> <p class="MsoNormal" style="margin-left:36.0pt"><span style="font-size:11.0pt"><o:p> </o:p></span></p> </div> <div> <p class="MsoNormal" style="margin-left:36.0pt"><span style="font-size:11.0pt">After chatting with Sasha, he mentions that, for the body-centered cubic Fe structure<o:p></o:p></span></p> </div> <div> <p class="MsoNormal" style="margin-left:36.0pt"><span style="font-size:11.0pt"><o:p> </o:p></span></p> </div> <div> <p class="MsoNormal" style="margin-left:36.0pt"><span style="font-size:11.0pt"> a) the equation of state of the ferromagnetic state (=ground state) fit relatively well with the other codes for 5x5x5 k-points (see https://github.com/aiidateam/aiida-common-workflows/issues/117#issuecomment-799611434), but started to deviate substantially when increasing the number of k-points (!)<o:p></o:p></span></p> </div> <div> <p class="MsoNormal" style="margin-left:36.0pt"><span style="font-size:11.0pt"><o:p> </o:p></span></p> </div> <div> <p class="MsoNormal" style="margin-left:36.0pt"><span style="font-size:11.0pt"> b) the equation of state for the antiferromagnetic state (artificial, not the ground state) was always off, and total magnetization per cell was ~1/4 Bohr magneton per atom above the result for Quantum ESPRESSO.<o:p></o:p></span></p> </div> <div> <p class="MsoNormal" style="margin-left:36.0pt"><span style="font-size:11.0pt"><o:p> </o:p></span></p> </div> <div> <p class="MsoNormal" style="margin-left:36.0pt"><span style="font-size:11.0pt">He mentions he tried a number of things<o:p></o:p></span></p> </div> <div> <p class="MsoNormal" style="margin-left:36.0pt"><span style="font-size:11.0pt"><o:p> </o:p></span></p> </div> <div> <p class="MsoNormal" style="mso-margin-top-alt:auto;mso-margin-bottom-alt:auto;margin-left:72.0pt;text-indent:-18.0pt;mso-list:l0 level1 lfo2"> <![if !supportLists]><span style="font-size:11.0pt"><span style="mso-list:Ignore">1.<span style="font:7.0pt "Times New Roman""> </span></span></span><![endif]><span style="font-size:11.0pt">Fix the total magnetization to 0.<o:p></o:p></span></p> <p class="MsoNormal" style="mso-margin-top-alt:auto;mso-margin-bottom-alt:auto;margin-left:72.0pt;text-indent:-18.0pt;mso-list:l0 level1 lfo2"> <![if !supportLists]><span style="font-size:11.0pt"><span style="mso-list:Ignore">2.<span style="font:7.0pt "Times New Roman""> </span></span></span><![endif]><span style="font-size:11.0pt">Set a very large k-point grid: 20 20 20<o:p></o:p></span></p> <p class="MsoNormal" style="mso-margin-top-alt:auto;mso-margin-bottom-alt:auto;margin-left:72.0pt;text-indent:-18.0pt;mso-list:l0 level1 lfo2"> <![if !supportLists]><span style="font-size:11.0pt"><span style="mso-list:Ignore">3.<span style="font:7.0pt "Times New Roman""> </span></span></span><![endif]><span style="font-size:11.0pt">Set MGRID CUTOFF to 1000<o:p></o:p></span></p> <p class="MsoNormal" style="mso-margin-top-alt:auto;mso-margin-bottom-alt:auto;margin-left:72.0pt;text-indent:-18.0pt;mso-list:l0 level1 lfo2"> <![if !supportLists]><span style="font-size:11.0pt"><span style="mso-list:Ignore">4.<span style="font:7.0pt "Times New Roman""> </span></span></span><![endif]><span style="font-size:11.0pt">Use a very large basis: TZV2P-MOLOPT-SR-GTH-q16<o:p></o:p></span></p> <p class="MsoNormal" style="mso-margin-top-alt:auto;mso-margin-bottom-alt:auto;margin-left:72.0pt;text-indent:-18.0pt;mso-list:l0 level1 lfo2"> <![if !supportLists]><span style="font-size:11.0pt"><span style="mso-list:Ignore">5.<span style="font:7.0pt "Times New Roman""> </span></span></span><![endif]><span style="font-size:11.0pt">Set EPS_DEFAULT to 1.0E-16<o:p></o:p></span></p> <p class="MsoNormal" style="mso-margin-top-alt:auto;mso-margin-bottom-alt:auto;margin-left:72.0pt;text-indent:-18.0pt;mso-list:l0 level1 lfo2"> <![if !supportLists]><span style="font-size:11.0pt"><span style="mso-list:Ignore">6.<span style="font:7.0pt "Times New Roman""> </span></span></span><![endif]><span style="font-size:11.0pt">Use different starting magnetization: +4/-4, +2/-2.<o:p></o:p></span></p> <p class="MsoNormal" style="margin-left:36.0pt"><span style="font-size:11.0pt">He also mentions that one thing he did not try to vary was the pseudopotential, and that you recently added a potential that would make sense to try.<o:p></o:p></span></p> </div> <div> <p class="MsoNormal" style="margin-left:36.0pt"><span style="font-size:11.0pt">Could you please point me to this potential, and perhaps the basis you would recommend to use with them?<o:p></o:p></span></p> </div> <div> <p class="MsoNormal" style="margin-left:36.0pt"><span style="font-size:11.0pt"><o:p> </o:p></span></p> </div> <div> <p class="MsoNormal" style="margin-left:36.0pt"><span style="font-size:11.0pt">I will then try to rerun the workflow and report results back (including the input files generated).<o:p></o:p></span></p> </div> <div> <p class="MsoNormal" style="margin-left:36.0pt"><span style="font-size:11.0pt"><o:p> </o:p></span></p> </div> <div> <p class="MsoNormal" style="margin-left:36.0pt"><span style="font-size:11.0pt">Cheers!<o:p></o:p></span></p> </div> <div> <p class="MsoNormal" style="margin-left:36.0pt"><span style="font-size:11.0pt">Leopold<o:p></o:p></span></p> </div> <div> <p class="MsoNormal" style="margin-left:36.0pt"><span style="font-size:11.0pt"><o:p> </o:p></span></p> </div> <div> <div> <p class="MsoNormal" style="margin-left:36.0pt"><span style="font-size:11.0pt">On Wednesday, 5 October 2022 at 14:30:25 UTC+2 Aliaksandr Yakutovich wrote:<o:p></o:p></span></p> </div> <blockquote style="border:none;border-left:solid #CCCCCC 1.0pt;padding:0cm 0cm 0cm 6.0pt;margin-left:4.8pt;margin-top:5.0pt;margin-right:0cm;margin-bottom:5.0pt"> <p class="MsoNormal" style="margin-left:36.0pt"><span style="font-size:11.0pt">Hey.<o:p></o:p></span></p> <div> <p class="MsoNormal" style="margin-left:36.0pt"><span style="font-size:11.0pt"><o:p> </o:p></span></p> </div> <div> <p class="MsoNormal" style="margin-left:36.0pt"><span style="font-size:11.0pt">Please find more info here: </span><a href="https://github.com/aiidateam/aiida-common-workflows/issues/117" target="_blank"><span style="font-size:11.0pt">https://github.com/aiidateam/aiida-common-workflows/issues/117</span></a><span style="font-size:11.0pt"><o:p></o:p></span></p> </div> <div> <p class="MsoNormal" style="margin-left:36.0pt"><span style="font-size:11.0pt"><o:p> </o:p></span></p> </div> <div> <p class="MsoNormal" style="margin-left:36.0pt"><span style="font-size:11.0pt">Best,<o:p></o:p></span></p> </div> <div> <p class="MsoNormal" style="mso-margin-top-alt:0cm;margin-right:0cm;margin-bottom:12.0pt;margin-left:36.0pt"> <span style="font-size:11.0pt">Sasha<o:p></o:p></span></p> </div> <div> <div> <p class="MsoNormal" style="margin-left:36.0pt"><span style="font-size:11.0pt">On Monday, 3 October 2022 at 15:21:45 UTC+2 Leopold Talirz wrote:<o:p></o:p></span></p> </div> <blockquote style="border:none;border-left:solid #CCCCCC 1.0pt;padding:0cm 0cm 0cm 6.0pt;margin-left:4.8pt;margin-top:5.0pt;margin-right:0cm;margin-bottom:5.0pt"> <p class="MsoNormal" style="margin-left:36.0pt"><span style="font-size:11.0pt">Hi,<o:p></o:p></span></p> <div> <p class="MsoNormal" style="margin-left:36.0pt"><span style="font-size:11.0pt"><o:p> </o:p></span></p> </div> <div> <p class="MsoNormal" style="margin-left:36.0pt"><span style="font-size:11.0pt">I've been looking through the AiiDA common workflows paper [1] and I noticed in table 2 of the SI [2] that both the ferromagnetic and the antiferromagnetic Fe converged to an incorrect ground state with CP2K for "as of yet unknown reasons". <o:p></o:p></span></p> </div> <div> <p class="MsoNormal" style="margin-left:36.0pt"><span style="font-size:11.0pt"><o:p> </o:p></span></p> </div> <div> <p class="MsoNormal" style="margin-left:36.0pt"><span style="font-size:11.0pt">I reached out to coauthor SashaYakutovich to ask whether this was eventually resolved, but it seems like this is not yet the case.<o:p></o:p></span></p> </div> <div> <p class="MsoNormal" style="margin-left:36.0pt"><span style="font-size:11.0pt"><o:p> </o:p></span></p> </div> <div> <p class="MsoNormal" style="margin-left:36.0pt"><span style="font-size:11.0pt">I'd be curious to understand whether someone could help shine some light on what may be underlying this issue, as well as potentially some more general advice on the applicability of cp2k to magnetic systems (both periodic and clusters).<o:p></o:p></span></p> </div> <div> <p class="MsoNormal" style="margin-left:36.0pt"><span style="font-size:11.0pt"><o:p> </o:p></span></p> </div> <div> <p class="MsoNormal" style="margin-left:36.0pt"><span style="font-size:11.0pt">Cheers,<o:p></o:p></span></p> </div> <div> <p class="MsoNormal" style="margin-left:36.0pt"><span style="font-size:11.0pt">Leopold<o:p></o:p></span></p> </div> <div> <p class="MsoNormal" style="margin-left:36.0pt"><span style="font-size:11.0pt"><o:p> </o:p></span></p> </div> <div> <p class="MsoNormal" style="margin-left:36.0pt"><span style="font-size:11.0pt">P.S. Sasha may be able to provide some more plots / concrete input files as further context. <o:p></o:p></span></p> </div> <div> <p class="MsoNormal" style="margin-left:36.0pt"><span style="font-size:11.0pt"><o:p> </o:p></span></p> </div> <div> <p class="MsoNormal" style="margin-left:36.0pt"><span style="font-size:11.0pt">[1] </span><a href="https://www.nature.com/articles/s41524-021-00594-6" target="_blank"><span style="font-size:11.0pt">Common workflows for computing material properties using different quantum engines | npj Computational Materials (nature.com)</span></a><span style="font-size:11.0pt"><o:p></o:p></span></p> </div> <div> <p class="MsoNormal" style="margin-left:36.0pt"><span style="font-size:11.0pt">[2] </span><a href="https://static-content.springer.com/esm/art%3A10.1038%2Fs41524-021-00594-6/MediaObjects/41524_2021_594_MOESM1_ESM.pdf" target="_blank"><span style="font-size:11.0pt">41524_2021_594_MOESM1_ESM.pdf (springer.com)</span></a><span style="font-size:11.0pt"><o:p></o:p></span></p> </div> </blockquote> </div> </blockquote> </div> <p class="MsoNormal" style="margin-left:36.0pt"><span style="font-size:11.0pt">-- <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 </span><a href="mailto:cp2k+unsubscribe@googlegroups.com"><span style="font-size:11.0pt">cp2k+unsubscribe@googlegroups.com</span></a><span style="font-size:11.0pt">.<br> To view this discussion on the web visit </span><a href="https://groups.google.com/d/msgid/cp2k/7dd446a7-c841-4ebd-8e9e-c4c742c61272n%40googlegroups.com?utm_medium=email&utm_source=footer"><span style="font-size:11.0pt">https://groups.google.com/d/msgid/cp2k/7dd446a7-c841-4ebd-8e9e-c4c742c61272n%40googlegroups.com</span></a><span style="font-size:11.0pt">.<o:p></o:p></span></p> </div> </body> </html> <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/ZRAP278MB08270B737604C3F24360523DF45C9%40ZRAP278MB0827.CHEP278.PROD.OUTLOOK.COM?utm_medium=email&utm_source=footer">https://groups.google.com/d/msgid/cp2k/ZRAP278MB08270B737604C3F24360523DF45C9%40ZRAP278MB0827.CHEP278.PROD.OUTLOOK.COM</a>.<br />