<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=iso-8859-1"> <meta name="Generator" content="Microsoft Word 15 (filtered medium)"> <style></style> </head> <body lang="EN-US" link="blue" vlink="#954F72" style="word-wrap:break-word"> <div class="WordSection1"> <p class="MsoNormal">Dear Martin,</p> <p class="MsoNormal">Thank you very much, indeed it converges with large max_scf.</p> <p class="MsoNormal"><o:p> </o:p></p> <p class="MsoNormal">Best,</p> <p class="MsoNormal">Geng</p> <p class="MsoNormal"><o:p> </o:p></p> <p class="MsoNormal">Sent from <a href="https://go.microsoft.com/fwlink/?LinkId=550986"> Mail</a> for Windows</p> <p class="MsoNormal"><o:p> </o:p></p> </div> <hr style="display:inline-block;width:98%" tabindex="-1"> <div id="divRplyFwdMsg" dir="ltr"><font face="Calibri, sans-serif" style="font-size:11pt" color="#000000"><b>From:</b> cp2k@googlegroups.com <cp2k@googlegroups.com> on behalf of Martin Konôpka <konopka2010@gmail.com><br> <b>Sent:</b> Monday, April 25, 2022 4:57:06 PM<br> <b>To:</b> cp2k@googlegroups.com <cp2k@googlegroups.com><br> <b>Subject:</b> Re: [CP2K:16881] SCF did not convergence in hybrid ADMM</font> <div> </div> </div> <div> <div dir="ltr"> <div>Dear Geng Sun,</div> <div><br> </div> <div>Perhaps just increase MAX_SCF in the inner SCF loop. 30 looks to be too a small value. In my calculations I typically use settings like</div> <div> &SCF<br> SCF_GUESS RESTART<br> EPS_SCF 1.0E-7<br> MAX_SCF 200<br> &OUTER_SCF<br> EPS_SCF 1.0E-7<br> MAX_SCF 1<br> &END OUTER_SCF<br> &OT<br> MINIMIZER DIIS<br> PRECONDITIONER FULL_ALL<br> ENERGY_GAP 0.001<br> &END OT</div> <div> $END SCF</div> <div><br> </div> <div>Best wishes<br> </div> <div>Martin.<br> </div> </div> <br> <div class="x_gmail_quote"> <div dir="ltr" class="x_gmail_attr">po 25. 4. 2022 o 1:41 Geng Sun <<a href="mailto:sungengdft@outlook.com">sungengdft@outlook.com</a>> napísal(a):<br> </div> <blockquote class="x_gmail_quote" style="margin:0px 0px 0px 0.8ex; border-left:1px solid rgb(204,204,204); padding-left:1ex"> <div lang="EN-US" style=""> <div class="x_gmail-m_8202885902923967866WordSection1"> <p class="x_MsoNormal">Dear CP2K users,</p> <p class="x_MsoNormal">I am trying to optimize a FeN4 structure using hybrid functional (HSE06).</p> <p class="x_MsoNormal">I started with a converged wavefunction from PBE functional, but I can not the SCF fully converged in the subsequent HSE06.</p> <p class="x_MsoNormal"><u></u> <u></u></p> <p class="x_MsoNormal">Attached is my input file and the output.</p> <p class="x_MsoNormal"><br> Thank you very much for your suggestions,<br> Best Wishes,<br> Geng</p> <p class="x_MsoNormal"><u></u> <u></u></p> <p class="x_MsoNormal"><u></u> <u></u></p> <p class="x_MsoNormal">Sent from <a href="https://go.microsoft.com/fwlink/?LinkId=550986" target="_blank"> Mail</a> for Windows</p> <p class="x_MsoNormal"><u></u> <u></u></p> </div> </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" 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/SA0PR07MB764492A1DC95D1888FD91B3BC9F99%40SA0PR07MB7644.namprd07.prod.outlook.com?utm_medium=email&utm_source=footer" target="_blank"> https://groups.google.com/d/msgid/cp2k/SA0PR07MB764492A1DC95D1888FD91B3BC9F99%40SA0PR07MB7644.namprd07.prod.outlook.com</a>.<br> </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/CAE0%3D32aiuLM%2BoVgYkBGDGZkKchGb5kzDDVH9Vf-LDtPBew0X1A%40mail.gmail.com?utm_medium=email&utm_source=footer"> https://groups.google.com/d/msgid/cp2k/CAE0%3D32aiuLM%2BoVgYkBGDGZkKchGb5kzDDVH9Vf-LDtPBew0X1A%40mail.gmail.com</a>.<br> </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/SA0PR07MB7644AC4E05D5BD7C4C53C20BC9F89%40SA0PR07MB7644.namprd07.prod.outlook.com?utm_medium=email&utm_source=footer">https://groups.google.com/d/msgid/cp2k/SA0PR07MB7644AC4E05D5BD7C4C53C20BC9F89%40SA0PR07MB7644.namprd07.prod.outlook.com</a>.<br />