Dear Niamh,<div><br /></div><div>The Na basis set contains some rather large exponents. My suggestion is to try <br /><div>DFT / QS / <a href="https://manual.cp2k.org/cp2k-2023_1-branch/CP2K_INPUT/FORCE_EVAL/DFT/QS.html#list_METHOD" style="text-indent: 0em; caret-color: rgb(0, 0, 0);">METHOD</a> GAPW<div><br /></div></div></div><div>Regards</div><div>Marcella</div><div><br /></div><div><br /></div><div><br /></div><div><br /></div><div class="gmail_quote"><div dir="auto" class="gmail_attr">On Monday, April 3, 2023 at 11:53:09 AM UTC+2 Niamh O'Neill wrote:<br/></div><blockquote class="gmail_quote" style="margin: 0 0 0 0.8ex; border-left: 1px solid rgb(204, 204, 204); padding-left: 1ex;"><div dir="ltr"><div>Thank you very much Matthias for your quick reply.</div><div>It doesn't seem to have made a big difference - I have again copied my input file for your convenience if you have any other suggestions.</div><div>Best wishes,</div><div>-Niamh<br><br> </div></div><br><div class="gmail_quote"></div><div class="gmail_quote"><div dir="ltr" class="gmail_attr">On Mon, 3 Apr 2023 at 09:03, Krack Matthias <<a href data-email-masked rel="nofollow">matthia...@psi.ch</a>> wrote:<br></div></div><div class="gmail_quote"><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">Hi Niamh<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">It is known that there can be issues with the Na GTH-PBE-q9. Could you try <a href="https://github.com/cp2k/cp2k-data/blob/master/potentials/GTH_rev/CP2K/PBE/Na-q9" target="_blank" rel="nofollow" data-saferedirecturl="https://www.google.com/url?hl=en&q=https://github.com/cp2k/cp2k-data/blob/master/potentials/GTH_rev/CP2K/PBE/Na-q9&source=gmail&ust=1680607957233000&usg=AOvVaw3ASzJTzGmZO4Bj1xoemqlR"> this</a> revised GTH-PBE-q9 for Na with the same basis set(s)? Use a large cutoff (1000 Ry or better 1200 Ry) and do not apply any smoothing.<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">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 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 data-email-masked rel="nofollow">cp...@googlegroups.com</a> <<a href data-email-masked rel="nofollow">cp...@googlegroups.com</a>> on behalf of Niamh O'Neill <<a href data-email-masked rel="nofollow">niamh9...@gmail.com</a>><br> <b>Date: </b>Monday, 3 April 2023 at 08:51<br> <b>To: </b>cp2k <<a href data-email-masked rel="nofollow">cp...@googlegroups.com</a>><br> <b>Subject: </b>[CP2K:18598] Na forces does not converge with plane wave cutoff<u></u><u></u></span></p> </div> <div> <p class="MsoNormal" style="margin-left:36pt"><span style="font-size:11pt">Dear cp2k developers,<u></u><u></u></span></p> </div> <div> <p class="MsoNormal" style="margin-left:36pt"><span style="font-size:11pt">I am trying to converge the forces for a Na - Cl ion pair in water with respect to the plane-wave cutoff.<u></u><u></u></span></p> </div> <p class="MsoNormal" style="margin-left:36pt"><span style="font-size:11pt">I am using the TZV2P-q9 basis set with the GTH-PBE-q9 pseudopotential for Na.<br> There looks to be an issue with the Na forces, which fluctuate over 0.2 eV/A and do not appear to converge compared to Cl.<u></u><u></u></span></p> <div> <p class="MsoNormal" style="margin-left:36pt"><span style="font-size:11pt">Are there any other settings that you suggest I should look at to try and resolve this problem?<u></u><u></u></span></p> </div> <div> <p class="MsoNormal" style="margin-left:36pt"><span style="font-size:11pt">I have attached the input files and the convergence plots.<u></u><u></u></span></p> </div> <div> <p class="MsoNormal" style="margin-left:36pt"><span style="font-size:11pt">Many thanks in advance for your help.<u></u><u></u></span></p> </div> <div> <p class="MsoNormal" style="margin-left:36pt"><span style="font-size:11pt">Best wishes,<u></u><u></u></span></p> </div> <div> <p class="MsoNormal" style="margin-left:36pt"><span style="font-size:11pt">Niamh<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 data-email-masked rel="nofollow">cp2k+uns...@googlegroups.com</a>.<br> To view this discussion on the web visit <a href="https://groups.google.com/d/msgid/cp2k/3232594a-3cf7-448c-acd2-a08f22c4a9cen%40googlegroups.com?utm_medium=email&utm_source=footer" target="_blank" rel="nofollow" data-saferedirecturl="https://www.google.com/url?hl=en&q=https://groups.google.com/d/msgid/cp2k/3232594a-3cf7-448c-acd2-a08f22c4a9cen%2540googlegroups.com?utm_medium%3Demail%26utm_source%3Dfooter&source=gmail&ust=1680607957234000&usg=AOvVaw3HsLTftOIQX77QB88MSGib"> https://groups.google.com/d/msgid/cp2k/3232594a-3cf7-448c-acd2-a08f22c4a9cen%40googlegroups.com</a>.<u></u><u></u></span></p> </div> </div> <p></p> -- <br></div></blockquote></div><div class="gmail_quote"><blockquote class="gmail_quote" style="margin:0px 0px 0px 0.8ex;border-left:1px solid rgb(204,204,204);padding-left:1ex"><div> You received this message because you are subscribed to a topic in the Google Groups "cp2k" group.<br> To unsubscribe from this topic, visit <a href="https://groups.google.com/d/topic/cp2k/2IAVFiM6oXM/unsubscribe" target="_blank" rel="nofollow" data-saferedirecturl="https://www.google.com/url?hl=en&q=https://groups.google.com/d/topic/cp2k/2IAVFiM6oXM/unsubscribe&source=gmail&ust=1680607957234000&usg=AOvVaw3shmxBec0VbLj0IbKY-DfZ">https://groups.google.com/d/topic/cp2k/2IAVFiM6oXM/unsubscribe</a>.<br> To unsubscribe from this group and all its topics, send an email to <a href data-email-masked rel="nofollow">cp2k+uns...@googlegroups.com</a>.<br> To view this discussion on the web visit <a href="https://groups.google.com/d/msgid/cp2k/ZRAP278MB08277B48B608724EB3BB4142F4929%40ZRAP278MB0827.CHEP278.PROD.OUTLOOK.COM?utm_medium=email&utm_source=footer" target="_blank" rel="nofollow" data-saferedirecturl="https://www.google.com/url?hl=en&q=https://groups.google.com/d/msgid/cp2k/ZRAP278MB08277B48B608724EB3BB4142F4929%2540ZRAP278MB0827.CHEP278.PROD.OUTLOOK.COM?utm_medium%3Demail%26utm_source%3Dfooter&source=gmail&ust=1680607957234000&usg=AOvVaw2PknabkOt_KJE2Kk9PJ7Fj">https://groups.google.com/d/msgid/cp2k/ZRAP278MB08277B48B608724EB3BB4142F4929%40ZRAP278MB0827.CHEP278.PROD.OUTLOOK.COM</a>.<br> </div></blockquote></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/57ce10c2-327e-43eb-bb97-fab9299c8e85n%40googlegroups.com?utm_medium=email&utm_source=footer">https://groups.google.com/d/msgid/cp2k/57ce10c2-327e-43eb-bb97-fab9299c8e85n%40googlegroups.com</a>.<br />