Dear Augustin,<div><br></div><div>I just tried adding smearing, but it still doesn't improve too much. It still takes more than 300 cycles to converge. This is really strange because the system is just pure Si and the pob-TZVP as well as HSE06 are very good basis set and functional. I don't understand why it is so hard to converge. When I use pure PBE, the convergence is really good (maybe around 20 cycles). However, HSE06 performs terrible. Do you have some suggestions in this situation?</div><div><br></div><div>Regards,</div><div>Hongyang<br><br></div><div class="gmail_quote"><div dir="auto" class="gmail_attr">在2021年5月7日星期五 UTC+10 下午9:42:06<Augustin Bussy> 写道：<br/></div><blockquote class="gmail_quote" style="margin: 0 0 0 0.8ex; border-left: 1px solid rgb(204, 204, 204); padding-left: 1ex;"><font face="Default Sans Serif,Verdana,Arial,Helvetica,sans-serif" size="2"><div>Dear Hongyang,</div><div><br></div><div>I tested your input file and it does actually converge, although after 322 SCF steps. The total energy oscillates along the way, which usually happens with metals and small gap semiconductors. Adding some smearing may help.</div><div><br></div><div>Note that you have an important HFX warning about the use of short range potentials. You should probably use a larger cell to insure your results are physically sound.</div></font><font face="Default Sans Serif,Verdana,Arial,Helvetica,sans-serif" size="2"><div><br></div><div>Best,</div><div>Augustin<br></div><br><div><font color="#990099"><a href rel="noopener noreferrer nofollow" data-email-masked>----...@googlegroups.com</a> wrote: -----</font></div></font><font face="Default Sans Serif,Verdana,Arial,Helvetica,sans-serif" size="2"><div style="padding-left:5px"><div style="padding-right:0px;padding-left:5px;border-left:solid black 2px"><div>To: "cp2k" <<a href rel="noopener noreferrer nofollow" data-email-masked>c...@googlegroups.com</a>><br>From: "<a href rel="noopener noreferrer nofollow" data-email-masked>ma...@gmail.com</a>" <u></u><br>Sent by: <a href rel="noopener noreferrer nofollow" data-email-masked>c...@googlegroups.com</a><br></div></div></div></font><font face="Default Sans Serif,Verdana,Arial,Helvetica,sans-serif" size="2"><div style="padding-left:5px"><div style="padding-right:0px;padding-left:5px;border-left:solid black 2px"><div>Date: 05/07/2021 11:37AM<br>Subject: Re: [CP2K:15307] Convergence issue for GAPW without ADMM</div></div></div></font><font face="Default Sans Serif,Verdana,Arial,Helvetica,sans-serif" size="2"><div style="padding-left:5px"><div style="padding-right:0px;padding-left:5px;border-left:solid black 2px"><div><br><br>Dear Augustin,<div><br></div><div>I actually have tried lowering EPS_SCHWARZ to even 1E-16, but the SCF still didn't converge. </div><div>The calculation was run using GAPW without ADMM. I didn't use ADMM in this calculation. But it is quite weired that pob-TZVP with GAPW cannot converge. I don't know what is the reason causing instability.</div><div><br></div><div>Thanks,</div><div>Hongyang<br><br></div><div class="gmail_quote"><div dir="auto" class="gmail_attr">在2021年5月7日星期五 UTC+10 下午6:29:13<Augustin Bussy> 写道：<br></div><blockquote class="gmail_quote" style="margin:0 0 0 0.8ex;border-left:1px solid rgb(204,204,204);padding-left:1ex"><font size="2" face="Default Sans Serif,Verdana,Arial,Helvetica,sans-serif"><div>Dear Hongyang,</div><div><br></div><div>In condensed systems, there is generally less tolerance to screening. I would try lowering EPS_SCHWARZ. Note that the ADMM basis set you are currently using is meant to be used with the MOLOPT basis, which is not all-electron. For the use of ADMM in an all-electron setting, I would recommand the pcseg basis set family (and corresponding admm) by Jensen, available on Basis Set Exchange.</div><div><br></div><div>Best,</div><div>Augustin<br></div><div><br></div><br><div><font color="#990099"><a rel="noopener noreferrer nofollow">----...@googlegroups.com</a> wrote: -----</font></div><div style="padding-left:5px"><div style="padding-right:0px;padding-left:5px;border-left:solid black 2px"><div>To: "cp2k" <<a rel="noopener noreferrer nofollow">c...@googlegroups.com</a>><br>From: "<a rel="noopener noreferrer nofollow">ma...@gmail.com</a>" <u></u><br>Sent by: <a rel="noopener noreferrer nofollow">c...@googlegroups.com</a><br>Date: 05/07/2021 03:00AM<br>Subject: [CP2K:15305] Convergence issue for GAPW without ADMM</div></div></div></font><font size="2" face="Default Sans Serif,Verdana,Arial,Helvetica,sans-serif"><div style="padding-left:5px"><div style="padding-right:0px;padding-left:5px;border-left:solid black 2px"><div><br><br>Hi,<div><br></div><div>I'm a new user of cp2k 8.1. I'm currently using ALL electron basis set and GAPW method to do a simple Si supercell calculation. But without ADMM, the SCF process does not converge. I do not want to use ADMM in this case because, firstly, the speed is slower than calculations without ADMM and, secondly, the accuracy is slightly decreased. Could someone please provide some suggestions on solving this? Thanks!</div><div><br></div><div>Regards,</div><div>Hongyang</div> <p></p></div></div></div></font><font size="2" face="Default Sans Serif,Verdana,Arial,Helvetica,sans-serif"><div style="padding-left:5px"><div style="padding-right:0px;padding-left:5px;border-left:solid black 2px"><div> -- <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 rel="nofollow">cp...@googlegroups.com</a>.<br> To view this discussion on the web visit <a href="https://groups.google.com/d/msgid/cp2k/c6f28c5e-6216-42ab-bab5-3f3c7b24d663n%40googlegroups.com?utm_medium=email&utm_source=footer" rel="nofollow" target="_blank" data-saferedirecturl="https://www.google.com/url?hl=zh-CN&q=https://groups.google.com/d/msgid/cp2k/c6f28c5e-6216-42ab-bab5-3f3c7b24d663n%2540googlegroups.com?utm_medium%3Demail%26utm_source%3Dfooter&source=gmail&ust=1620474481329000&usg=AFQjCNHUS_fEi7uBtBPbi_gKRZEYtGPZLw">https://groups.google.com/d/msgid/cp2k/c6f28c5e-6216-42ab-bab5-3f3c7b24d663n%40googlegroups.com</a>.<br> <u></u></div><br><br>[attachment "si-b-01-out.txt" removed by Augustin Bussy/at/UZH]<br>[attachment "si-b-01-inp.txt" removed by Augustin Bussy/at/UZH]</div></div><div></div></font> </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 data-email-masked rel="nofollow">cp...@googlegroups.com</a>.<br></div></div></div></font><font face="Default Sans Serif,Verdana,Arial,Helvetica,sans-serif" size="2"><div style="padding-left:5px"><div style="padding-right:0px;padding-left:5px;border-left:solid black 2px"><div> To view this discussion on the web visit <a href="https://groups.google.com/d/msgid/cp2k/d8c52869-2a0f-432b-b87c-489844cf0979n%40googlegroups.com?utm_medium=email&utm_source=footer" target="_blank" rel="nofollow" data-saferedirecturl="https://www.google.com/url?hl=zh-CN&q=https://groups.google.com/d/msgid/cp2k/d8c52869-2a0f-432b-b87c-489844cf0979n%2540googlegroups.com?utm_medium%3Demail%26utm_source%3Dfooter&source=gmail&ust=1620474481329000&usg=AFQjCNFkdIjzHZpmneMG5nVJ9uIBizSFXg">https://groups.google.com/d/msgid/cp2k/d8c52869-2a0f-432b-b87c-489844cf0979n%40googlegroups.com</a>.<br> <u></u></div></div></div><div></div></font> </blockquote></div>