<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=utf-8"> <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 Niamh<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">With GPW, your system will need a cutoff of several thousand Rydberg for achieving force convergence.<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">Best<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">Matthias<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 Niamh O'Neill <niamh97oneill@gmail.com><br> <b>Date: </b>Tuesday, 4 April 2023 at 09:16<br> <b>To: </b>cp2k@googlegroups.com <cp2k@googlegroups.com><br> <b>Subject: </b>Re: [CP2K:18601] Na forces does not converge with plane wave cutoff<o:p></o:p></span></p> </div> <div> <div> <p class="MsoNormal" style="margin-left:36.0pt"><span style="font-size:11.0pt">Thank you very much for this suggestion Marcella - I have now tried this and I get very stable forces now on Na for DFT.<o:p></o:p></span></p> </div> <div> <p class="MsoNormal" style="margin-left:36.0pt"><span style="font-size:11.0pt">I am particularly interested in running this system with RPA and MP2 and this does not seem to work with GAPW.<o:p></o:p></span></p> </div> <div> <p class="MsoNormal" style="margin-left:36.0pt"><span style="font-size:11.0pt">Is there any solution at the GPW level to get stable forces?<o:p></o:p></span></p> </div> <div> <p class="MsoNormal" style="margin-left:36.0pt"><span style="font-size:11.0pt">Many thanks and best wishes,<o:p></o:p></span></p> </div> <div> <p class="MsoNormal" style="margin-left:36.0pt"><span style="font-size:11.0pt">-Niamh<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">On Mon, 3 Apr 2023 at 12:36, Marcella Iannuzzi <<a href="mailto:marci.akira@gmail.com">marci.akira@gmail.com</a>> 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-right:0cm"> <p class="MsoNormal" style="margin-left:36.0pt"><span style="font-size:11.0pt">Dear Niamh,<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">The Na basis set contains some rather large exponents. My suggestion is to try <o:p></o:p></span></p> <div> <p class="MsoNormal" style="margin-left:36.0pt"><span style="font-size:11.0pt">DFT / QS / <a href="https://manual.cp2k.org/cp2k-2023_1-branch/CP2K_INPUT/FORCE_EVAL/DFT/QS.html#list_METHOD" target="_blank">METHOD</a> GAPW<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> </div> <div> <p class="MsoNormal" style="margin-left:36.0pt"><span style="font-size:11.0pt">Regards<o:p></o:p></span></p> </div> <div> <p class="MsoNormal" style="margin-left:36.0pt"><span style="font-size:11.0pt">Marcella<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"><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"><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, April 3, 2023 at 11:53:09 AM UTC+2 Niamh O'Neill 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-right:0cm"> <div> <div> <p class="MsoNormal" style="margin-left:36.0pt"><span style="font-size:11.0pt">Thank you very much Matthias for your quick reply.<o:p></o:p></span></p> </div> <div> <p class="MsoNormal" style="margin-left:36.0pt"><span style="font-size:11.0pt">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.<o:p></o:p></span></p> </div> <div> <p class="MsoNormal" style="margin-left:36.0pt"><span style="font-size:11.0pt">Best wishes,<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">-Niamh<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">On Mon, 3 Apr 2023 at 09:03, Krack Matthias <matthia...@psi.ch> wrote:<o:p></o:p></span></p> </div> </div> <div> <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> <div> <p class="MsoNormal" style="mso-margin-top-alt:auto;mso-margin-bottom-alt:auto;margin-left:36.0pt"> <span lang="DE-CH" style="font-size:11.0pt">Hi Niamh</span><span style="font-size:11.0pt"><o:p></o:p></span></p> <p class="MsoNormal" style="mso-margin-top-alt:auto;mso-margin-bottom-alt:auto;margin-left:36.0pt"> <span lang="DE-CH" style="font-size:11.0pt"> </span><span style="font-size:11.0pt"><o:p></o:p></span></p> <p class="MsoNormal" style="mso-margin-top-alt:auto;mso-margin-bottom-alt:auto;margin-left:36.0pt"> <span lang="EN-US" style="font-size:11.0pt">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"> 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.</span><span style="font-size:11.0pt"><o:p></o:p></span></p> <p class="MsoNormal" style="mso-margin-top-alt:auto;mso-margin-bottom-alt:auto;margin-left:36.0pt"> <span lang="EN-US" style="font-size:11.0pt"> </span><span style="font-size:11.0pt"><o:p></o:p></span></p> <p class="MsoNormal" style="mso-margin-top-alt:auto;mso-margin-bottom-alt:auto;margin-left:36.0pt"> <span lang="EN-US" style="font-size:11.0pt">HTH</span><span style="font-size:11.0pt"><o:p></o:p></span></p> <p class="MsoNormal" style="mso-margin-top-alt:auto;mso-margin-bottom-alt:auto;margin-left:36.0pt"> <span lang="EN-US" style="font-size:11.0pt"> </span><span style="font-size:11.0pt"><o:p></o:p></span></p> <p class="MsoNormal" style="mso-margin-top-alt:auto;mso-margin-bottom-alt:auto;margin-left:36.0pt"> <span lang="EN-US" style="font-size:11.0pt">Matthias</span><span style="font-size:11.0pt"><o:p></o:p></span></p> <p class="MsoNormal" style="mso-margin-top-alt:auto;mso-margin-bottom-alt:auto;margin-left:36.0pt"> <span lang="EN-US" style="font-size:11.0pt"> </span><span style="font-size:11.0pt"><o:p></o:p></span></p> <div style="border:none;border-top:solid windowtext 1.0pt;padding:3.0pt 0cm 0cm 0cm;border-color:currentcolor currentcolor"> <p class="MsoNormal" style="mso-margin-top-alt:auto;margin-bottom:12.0pt;margin-left:72.0pt"> <b><span style="font-size:12.0pt;color:black">From: </span></b><span style="font-size:12.0pt;color:black">cp...@googlegroups.com <cp...@googlegroups.com> on behalf of Niamh O'Neill <niamh9...@gmail.com><br> <b>Date: </b>Monday, 3 April 2023 at 08:51<br> <b>To: </b>cp2k <cp...@googlegroups.com><br> <b>Subject: </b>[CP2K:18598] Na forces does not converge with plane wave cutoff</span><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"> <span style="font-size:11.0pt">Dear cp2k developers,<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"> <span style="font-size:11.0pt">I am trying to converge the forces for a Na - Cl ion pair in water with respect to the plane-wave cutoff.<o:p></o:p></span></p> </div> <p class="MsoNormal" style="mso-margin-top-alt:auto;mso-margin-bottom-alt:auto;margin-left:72.0pt"> <span style="font-size:11.0pt">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.<o:p></o:p></span></p> <div> <p class="MsoNormal" style="mso-margin-top-alt:auto;mso-margin-bottom-alt:auto;margin-left:72.0pt"> <span style="font-size:11.0pt">Are there any other settings that you suggest I should look at to try and resolve this problem?<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"> <span style="font-size:11.0pt">I have attached the input files and the convergence plots.<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"> <span style="font-size:11.0pt">Many thanks in advance for your help.<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"> <span style="font-size:11.0pt">Best wishes,<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"> <span style="font-size:11.0pt">Niamh<o:p></o:p></span></p> </div> <p class="MsoNormal" style="mso-margin-top-alt:auto;mso-margin-bottom-alt:auto;margin-left:72.0pt"> <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 cp2k+uns...@googlegroups.com.<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"> https://groups.google.com/d/msgid/cp2k/3232594a-3cf7-448c-acd2-a08f22c4a9cen%40googlegroups.com</a>.<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> </blockquote> </div> <div> <blockquote style="border:none;border-left:solid #CCCCCC 1.0pt;padding:0cm 0cm 0cm 6.0pt;margin-left:4.8pt;margin-right:0cm"> <div> <p class="MsoNormal" style="margin-left:36.0pt"><span style="font-size:11.0pt">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"> https://groups.google.com/d/topic/cp2k/2IAVFiM6oXM/unsubscribe</a>.<br> To unsubscribe from this group and all its topics, send an email to cp2k+uns...@googlegroups.com.<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"> https://groups.google.com/d/msgid/cp2k/ZRAP278MB08277B48B608724EB3BB4142F4929%40ZRAP278MB0827.CHEP278.PROD.OUTLOOK.COM</a>.<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 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"> 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="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/57ce10c2-327e-43eb-bb97-fab9299c8e85n%40googlegroups.com?utm_medium=email&utm_source=footer" target="_blank"> https://groups.google.com/d/msgid/cp2k/57ce10c2-327e-43eb-bb97-fab9299c8e85n%40googlegroups.com</a>.<o:p></o:p></span></p> </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 <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/CAKqjoGi%3DBZbN-41muwN5ye0t7bL89Qgdy%3DSi9k6Cm4ROkPGcOQ%40mail.gmail.com?utm_medium=email&utm_source=footer"> https://groups.google.com/d/msgid/cp2k/CAKqjoGi%3DBZbN-41muwN5ye0t7bL89Qgdy%3DSi9k6Cm4ROkPGcOQ%40mail.gmail.com</a>.<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/ZRAP278MB08272F3F919D6551253EA07EF4939%40ZRAP278MB0827.CHEP278.PROD.OUTLOOK.COM?utm_medium=email&utm_source=footer">https://groups.google.com/d/msgid/cp2k/ZRAP278MB08272F3F919D6551253EA07EF4939%40ZRAP278MB0827.CHEP278.PROD.OUTLOOK.COM</a>.<br />