<div><div dir="auto">Dear Matthias,</div></div><div dir="auto"><br></div><div dir="auto">Thanks for your help!</div><div dir="auto"><br></div><div dir="auto">Best,</div><div dir="auto">Bingxin </div><div><br><div class="gmail_quote"><div dir="ltr" class="gmail_attr">Krack Matthias (PSI) <<a href="mailto:matthi...@psi.ch">matthi...@psi.ch</a>>于2020年7月28日周二10:52写道：<br></div><blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex"> <div lang="EN-US" link="blue" vlink="purple"> <div class="m_-8275161249001508031WordSection1"> <p class="MsoNormal"><span style="font-size:11.0pt;font-family:"Calibri",sans-serif;color:#1f497d">No, the choice of an appropriate wavefunction optimizer depends rather on system type and setup, but OT is usually faster, especially for larger systems, and thus should be employed if possible.<u></u><u></u></span></p> <p class="MsoNormal"><span style="font-size:11.0pt;font-family:"Calibri",sans-serif;color:#1f497d"><u></u> <u></u></span></p> <p class="MsoNormal"><span style="font-size:11.0pt;font-family:"Calibri",sans-serif;color:#1f497d">M.<u></u><u></u></span></p></div></div><div lang="EN-US" link="blue" vlink="purple"><div class="m_-8275161249001508031WordSection1"> <p class="MsoNormal"><span style="font-size:11.0pt;font-family:"Calibri",sans-serif;color:#1f497d"><u></u> <u></u></span></p> <p class="MsoNormal"><b><span style="font-size:11.0pt;font-family:"Calibri",sans-serif">From:</span></b><span style="font-size:11.0pt;font-family:"Calibri",sans-serif"> <a href="mailto:cp...@googlegroups.com" target="_blank">cp...@googlegroups.com</a> <<a href="mailto:cp...@googlegroups.com" target="_blank">cp...@googlegroups.com</a>> <b>On Behalf Of </b>li bingxin<br> <b>Sent:</b> Dienstag, 28. Juli 2020 11:39<br> <b>To:</b> <a href="mailto:cp...@googlegroups.com" target="_blank">cp...@googlegroups.com</a><br> <b>Subject:</b> Re: [CP2K:13679] Implicit solvent calculation cannot get converged<u></u><u></u></span></p> <p class="MsoNormal"><u></u> <u></u></p> <div> <div> <p class="MsoNormal">Hi Matthias,<u></u><u></u></p> </div> </div> <div> <p class="MsoNormal"><u></u> <u></u></p> </div> <div> <p class="MsoNormal">Thanks for your reply. Is OT method more suitable for the SCCS calculations?<u></u><u></u></p> </div> <div> <p class="MsoNormal"><u></u> <u></u></p> </div> <div> <p class="MsoNormal">Best,<u></u><u></u></p> </div> <div> <p class="MsoNormal">Bingxin<u></u><u></u></p> </div> <div> <p class="MsoNormal"><u></u> <u></u></p> <div> <div> <p class="MsoNormal">Krack Matthias (PSI) <<a href="mailto:matthi...@psi.ch" target="_blank">matthi...@psi.ch</a>><span style="font-family:"MS Gothic"">于</span>2020<span style="font-family:"MS Gothic"">年</span>7<span style="font-family:"MS Gothic"">月</span>28<span style="font-family:"MS Gothic"">日</span> <span style="font-family:"MS Gothic"">周二</span>10:37<span style="font-family:"MS Gothic"">写道：</span><u></u><u></u></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"><span style="font-size:11.0pt;font-family:"Calibri",sans-serif;color:#1f497d">Hi Bingxin</span><u></u><u></u></p> <p class="MsoNormal"><span style="font-size:11.0pt;font-family:"Calibri",sans-serif;color:#1f497d"> </span><u></u><u></u></p> <p class="MsoNormal"><span style="font-size:11.0pt;font-family:"Calibri",sans-serif;color:#1f497d">SCCS is not implemented with k points in CP2K.</span><u></u><u></u></p> <p class="MsoNormal"><span style="font-size:11.0pt;font-family:"Calibri",sans-serif;color:#1f497d"> </span><u></u><u></u></p> <p class="MsoNormal"><span style="font-size:11.0pt;font-family:"Calibri",sans-serif;color:#1f497d">Matthias</span><u></u><u></u></p> </div> </div> <div> <div> <p class="MsoNormal"><span style="font-size:11.0pt;font-family:"Calibri",sans-serif;color:#1f497d"> </span><u></u><u></u></p> <p class="MsoNormal"><b><span style="font-size:11.0pt;font-family:"Calibri",sans-serif">From:</span></b><span style="font-size:11.0pt;font-family:"Calibri",sans-serif"> <a href="mailto:cp...@googlegroups.com" target="_blank">cp...@googlegroups.com</a> <<a href="mailto:cp...@googlegroups.com" target="_blank">cp...@googlegroups.com</a>> <b>On Behalf Of </b>li bingxin<br> <b>Sent:</b> Montag, 27. Juli 2020 11:38<br> <b>To:</b> cp2k <<a href="mailto:cp...@googlegroups.com" target="_blank">cp...@googlegroups.com</a>><br> <b>Subject:</b> [CP2K:13670] Implicit solvent calculation cannot get converged</span><u></u><u></u></p> <p class="MsoNormal"> <u></u><u></u></p> <div> <p class="MsoNormal">Dear CP2K users,<u></u><u></u></p> <div> <p class="MsoNormal"> <u></u><u></u></p> </div> <div> <p class="MsoNormal">Recently I am doing a MgO slab calculation in implicit water using SCCS block of CP2K. I used the Andreussi Method and chose the CD5 as the derivative method because it requires lower CUTTOFF. However, it seems that the SCF loops cannot get converged and do not show any tendency to get converged. I have tried changing the mixing method from BROYDEN Mixing to PULAY Mixing and also using smaller mixing alpha value (0.2,0.1). However, these methods did not work in this case.<u></u><u></u></p> </div> <div> <p class="MsoNormal"> <u></u><u></u></p> </div> <div> <p class="MsoNormal">I have attached the input file as well as the output file here. <u></u><u></u></p> </div> <div> <p class="MsoNormal">Could anyone please help me on that? I am looking forward to your reply.<u></u><u></u></p> </div> <div> <p class="MsoNormal"> <u></u><u></u></p> </div> <div> <p class="MsoNormal">Best Regards,<u></u><u></u></p> </div> <div> <p class="MsoNormal">Bingxin<u></u><u></u></p> </div> </div> <p class="MsoNormal">-- <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:cp...@googlegroups.com" target="_blank">cp...@googlegroups.com</a>.<br> To view this discussion on the web visit <a href="https://groups.google.com/d/msgid/cp2k/14aef0b3-8bbf-4af2-af7d-e8bfab3df6dfo%40googlegroups.com?utm_medium=email&utm_source=footer" target="_blank"> https://groups.google.com/d/msgid/cp2k/14aef0b3-8bbf-4af2-af7d-e8bfab3df6dfo%40googlegroups.com</a>.<u></u><u></u></p> </div> </div> <p class="MsoNormal">-- <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:cp...@googlegroups.com" target="_blank">cp...@googlegroups.com</a>.<br> To view this discussion on the web visit <a href="https://groups.google.com/d/msgid/cp2k/cda6b20bee114b75b16053be38cf2130%40psi.ch?utm_medium=email&utm_source=footer" target="_blank"> https://groups.google.com/d/msgid/cp2k/cda6b20bee114b75b16053be38cf2130%40psi.ch</a>.<u></u><u></u></p> </blockquote> </div> </div> </div></div><div lang="EN-US" link="blue" vlink="purple"><div class="m_-8275161249001508031WordSection1"><p class="MsoNormal"></p></div></div><div lang="EN-US" link="blue" vlink="purple"><div class="m_-8275161249001508031WordSection1"><p class="MsoNormal">-- <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:cp...@googlegroups.com" target="_blank">cp...@googlegroups.com</a>.<br></p></div></div><div lang="EN-US" link="blue" vlink="purple"><div class="m_-8275161249001508031WordSection1"><p class="MsoNormal"> To view this discussion on the web visit <a href="https://groups.google.com/d/msgid/cp2k/CAGYY63w6pQ-Z5SxUqwwRNuqHrprqaQqFo5FupV%2BwduYbzqdVUA%40mail.gmail.com?utm_medium=email&utm_source=footer" target="_blank"> https://groups.google.com/d/msgid/cp2k/CAGYY63w6pQ-Z5SxUqwwRNuqHrprqaQqFo5FupV%2BwduYbzqdVUA%40mail.gmail.com</a>.<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:cp...@googlegroups.com" target="_blank">cp...@googlegroups.com</a>.<br> To view this discussion on the web visit <a href="https://groups.google.com/d/msgid/cp2k/4c2b4b80a5184c019613369f30f33cf7%40psi.ch?utm_medium=email&utm_source=footer" target="_blank">https://groups.google.com/d/msgid/cp2k/4c2b4b80a5184c019613369f30f33cf7%40psi.ch</a>.<br> </blockquote></div></div>