Hi abd,<div>I tried bulk as well, but it was not converging at all. I tried different configurations, different multiplicities, and different basis sets, and all of them ended up with a convergence issue.</div><div><br /><br /></div><div class="gmail_quote"><div dir="auto" class="gmail_attr">On Friday, May 30, 2025 at 12:06:27 AM UTC-4 abd el ali el omrani wrote:<br/></div><blockquote class="gmail_quote" style="margin: 0 0 0 0.8ex; border-left: 1px solid rgb(204, 204, 204); padding-left: 1ex;"><div dir="auto">I don't have the solution for your problem but I want ask if the Ni bulk has been converged or not maybe should relax bulk system first. Sometimes the system with magnetic moments are challenging to converge </div><br><div class="gmail_quote"></div><div class="gmail_quote"><div dir="ltr" class="gmail_attr">On Thu, May 29, 2025, 11:07 PM Lakshmi Anil <<a href data-email-masked rel="nofollow">lakshmi...@gmail.com</a>> wrote:<br></div></div><div class="gmail_quote"><blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex"><p>Hi Community,</p>
<p>I’ve been working on Ni for over a month, but despite numerous trial-and-error attempts, I’m still facing persistent issues with SCF convergence. Unfortunately, I haven’t been able to pinpoint the root cause of the problem in my calculations.</p>
<p>I’ve tried various configurations, including large and small slabs, with and without dispersion, but the issue persists. As this is an important part of our ongoing work, I would greatly appreciate any insights, suggestions, or guidance that might help me resolve it.</p><p>I am also attaching the latest input, CIF and output file for reference.</p>
<p>Thank you in advance for your support.</p>Best,<div>Lakshmi</div><div class="gmail_quote"><div dir="auto" class="gmail_attr">On Saturday, March 8, 2025 at 11:12:40 AM UTC-5 Lakshmi Anil wrote:<br></div><blockquote class="gmail_quote" style="margin:0 0 0 0.8ex;border-left:1px solid rgb(204,204,204);padding-left:1ex"><p>Dear All,</p>
<p>I have been working on ferromagnetic metals such as Fe and Ni over the past few days. Despite numerous attempts with various trial-and-error approaches, I have encountered persistent issues with SCF convergence, and I have been unable to identify the cause of the problem in my calculations.</p>
<p>I have reviewed several discussions related to Ni slabs in this group, but I am still facing difficulties. I am reaching out in the hope that someone might be able to offer insights or suggestions to help resolve this issue.</p>
<p>To assist with troubleshooting, I am attaching both the input and output files for my Ni calculations, as well as the structure I am working with. Any guidance or suggestions would be greatly appreciated.</p>
<p>Thank you in advance for your time and assistance.</p>
<p>Best regards,</p><p>Lakshmi.</p></blockquote></div>
<p></p></blockquote></div><div class="gmail_quote"><blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex">
-- <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 rel="noreferrer nofollow" data-email-masked>cp2k+uns...@googlegroups.com</a>.<br>
To view this discussion visit <a href="https://groups.google.com/d/msgid/cp2k/4b5aa792-206e-44c9-8c87-a26718e9ee6dn%40googlegroups.com?utm_medium=email&utm_source=footer" rel="noreferrer nofollow" target="_blank" data-saferedirecturl="https://www.google.com/url?hl=en&q=https://groups.google.com/d/msgid/cp2k/4b5aa792-206e-44c9-8c87-a26718e9ee6dn%2540googlegroups.com?utm_medium%3Demail%26utm_source%3Dfooter&source=gmail&ust=1748696091189000&usg=AOvVaw3EpoI-DsltvVuaTP_4rrVb">https://groups.google.com/d/msgid/cp2k/4b5aa792-206e-44c9-8c87-a26718e9ee6dn%40googlegroups.com</a>.<br>
</blockquote></div>
</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 visit <a href="https://groups.google.com/d/msgid/cp2k/6b6b0ef9-8723-4ad0-951b-584c93fef996n%40googlegroups.com?utm_medium=email&utm_source=footer">https://groups.google.com/d/msgid/cp2k/6b6b0ef9-8723-4ad0-951b-584c93fef996n%40googlegroups.com</a>.<br />