<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>
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