[CP2K-user] [CP2K:21512] Re: Convergence issue for Ni(111) slab

[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.


On Friday, May 30, 2025 at 12:06:27 AM UTC-4 abd el ali el omrani wrote:

> 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 
>
> On Thu, May 29, 2025, 11:07 PM Lakshmi Anil <lakshmi... at gmail.com> wrote:
>
>> 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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>>
>

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