[CP2K-user] [CP2K:21506] Re: Convergence issue for Ni(111) slab

[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
On Saturday, March 8, 2025 at 11:12:40 AM UTC-5 Lakshmi Anil wrote:

> 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.
>

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