<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">There are more issues in the input:<o:p></o:p></span></p> <ul style="margin-top:0cm" type="disc"> <li class="MsoListParagraph" style="margin-left:18.0pt;mso-list:l0 level1 lfo1"><span lang="EN-US" style="font-size:11.0pt;mso-fareast-language:EN-US">The Na-q9 GTH-PP requires a CUTOFF of at least 800 Ry<o:p></o:p></span></li><li class="MsoListParagraph" style="margin-left:18.0pt;mso-list:l0 level1 lfo1"><span lang="EN-US" style="font-size:11.0pt;mso-fareast-language:EN-US">Use only MOLOPT-SR basis sets. I suggest to start with DZVP-MOLOPT-SR_GTH.<o:p></o:p></span></li><li class="MsoListParagraph" style="margin-left:18.0pt;mso-list:l0 level1 lfo1"><span lang="EN-US" style="font-size:11.0pt;mso-fareast-language:EN-US">Try OT CG with PRECONDITIONER FULL_ALL instead of diagonalization<o:p></o:p></span></li><li class="MsoListParagraph" style="margin-left:18.0pt;mso-list:l0 level1 lfo1"><span lang="EN-US" style="font-size:11.0pt;mso-fareast-language:EN-US">Check again the atomic coordinates and the cell parameters. It seems the cell does not match.<o:p></o:p></span></li></ul> <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 Lobna Saeed <lobna.saeed@gmail.com><br> <b>Date: </b>Tuesday, 25 April 2023 at 09:43<br> <b>To: </b>cp2k@googlegroups.com <cp2k@googlegroups.com><br> <b>Subject: </b>Re: [CP2K:18704] SCF run not converged<o:p></o:p></span></p> </div> <div> <p class="MsoNormal" style="margin-left:36.0pt"><span style="font-size:11.0pt">you added LDA and PBE in the kind block and in the xc_functional block you wrote PBE !! I am not so sure if this is correct <o:p></o:p></span></p> <div> <p class="MsoNormal" style="margin-left:36.0pt"><span style="font-size:11.0pt">try to use either LDA or PBE as in the xc_functional block. <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">In addition, LDA never converges with me as well. <o:p></o:p></span></p> </div> <div> <p class="MsoNormal" style="margin-left:36.0pt"><span style="font-size:11.0pt">Also 1500 as max iteration is just too much. why wait for 1500 iterations??, is this even possible, that a system converges after 1500 iterations ?? and if it does I don't think It will give you precise numbers; I only use 300. <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">Also I think the CG minimizer is not always good to use because the line search is not always stable. I prefer BFGS. <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 Tue, Apr 25, 2023 at 9:08 AM Puneet Chandel <<a href="mailto:puneetchandel1997@gmail.com">puneetchandel1997@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"> <div> <p class="MsoNormal" style="margin-left:36.0pt"><span style="font-size:11.0pt">Hi <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">Thanku for ypur respons sir, I"ve reduced the ALPHA value to 0.1 but the results are still same. Even after 1500 SCF loops it does not get converged. I"ve attached the input and output files here. someone help me with this.<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">Thanks a lot<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">On Friday, April 21, 2023 at 4:06:13 PM UTC+5:30 Krack Matthias 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="mso-margin-top-alt:auto;mso-margin-bottom-alt:auto;margin-left:36.0pt"> <span lang="DE-CH" style="font-size:11.0pt">Hi</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">A smaller </span><span lang="DE-CH" style="font-size:11.0pt"><a href="https://manual.cp2k.org/cp2k-2023_1-branch/CP2K_INPUT/FORCE_EVAL/DFT/SCF/MIXING.html#ALPHA" target="_blank"><span lang="EN-US">ALPHA</span></a> </span><span lang="EN-US" style="font-size:11.0pt">value, e.g. 0.1 instead of the default value 0.4, might help.</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> </div> </div> <div> <div> <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 #B5C4DF 1.0pt;padding:3.0pt 0cm 0cm 0cm"> <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 Puneet Chandel <puneetch...@gmail.com><br> <b>Date: </b>Friday, 21 April 2023 at 11:34<br> <b>To: </b>cp2k <cp...@googlegroups.com><br> <b>Subject: </b>[CP2K:18689] SCF run not converged</span><span style="font-size:11.0pt"><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">Hello Everyone<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"> <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 done geometry optimization using the crystal structure of the electrolyte, but it does not get converged in any step and shows "Leaving inner SCF loop after reaching 1500 steps". My system contains a total of 100 atoms. During the GO some bonds between the molecules also break, can someone help me with this?<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"> <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">Thanks a lot<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"> <o:p></o:p></span></p> </div> </div> </div> <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">-- <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/13734f6c-54a4-4b2e-b83c-bb225809ce99n%40googlegroups.com?utm_medium=email&utm_source=footer" target="_blank"> https://groups.google.com/d/msgid/cp2k/13734f6c-54a4-4b2e-b83c-bb225809ce99n%40googlegroups.com</a>.<o:p></o:p></span></p> </div> </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 <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/81bf50b8-266a-47f6-88a7-75fce40a70fcn%40googlegroups.com?utm_medium=email&utm_source=footer" target="_blank"> https://groups.google.com/d/msgid/cp2k/81bf50b8-266a-47f6-88a7-75fce40a70fcn%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/CAFNXbSyTGp0hhFuP83g4WrrYf%2B0hnJA94Ba6VdqzDgmRbgVJBw%40mail.gmail.com?utm_medium=email&utm_source=footer"> https://groups.google.com/d/msgid/cp2k/CAFNXbSyTGp0hhFuP83g4WrrYf%2B0hnJA94Ba6VdqzDgmRbgVJBw%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/ZRAP278MB0827171F295491886BF33653F4649%40ZRAP278MB0827.CHEP278.PROD.OUTLOOK.COM?utm_medium=email&utm_source=footer">https://groups.google.com/d/msgid/cp2k/ZRAP278MB0827171F295491886BF33653F4649%40ZRAP278MB0827.CHEP278.PROD.OUTLOOK.COM</a>.<br />