Convergence issue for Ni(111) slab

[Lakshmi Anil]

Dear All,

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.

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.

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.

Thank you in advance for your time and assistance.

Best regards,

Lakshmi.

[Lakshmi Anil]

Hi Community,

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.

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.

I am also attaching the latest input, CIF and output file for reference.

Thank you in advance for your support.

Best,

Lakshmi

[abd el ali el omrani]

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 

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[Lakshmi Anil]

Hi abd,

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.