[CP2K-user] [CP2K:22358] Re: Fe-N4 graphene slab geometry optimization with K points-not converging

['Vasanthapandiyan M' via cp2k]

Dear  Johann,
Thank you for your reply. Previously, I used the gamma point, and the 
calculations converged. Now, I am attempting to use K-points.

On Monday, July 27, 2026 at 10:05:00 PM UTC+5:30 Johann Pototschnig wrote:

> You can try to increase the cutoff and check its convergence for the gamma 
> point. 
>  Have you tried restarting with the converged gamma point density? 
>
> On Monday, July 27, 2026 at 9:43:33 AM UTC+2 Vasanthapandiyan M wrote:
>
>> Dear colleagues,
>>
>>  I have been trying to run a geometry optimization for an FeN4 slab 
>> using K points set to 2x2x1. I have experimented with different cutoff 
>> values (500 and 600), but the optimization has not converged. I utilised 
>> the Orbital Transformation (OT) method with the Gamma point, which 
>> converged successfully. However, I would like to compare the free energy 
>> differences obtained from VASP and CP2K (both with 2×2×1 k-points).
>>
>>
>> I already tried playing with different cutoffs, mixing parameters, 
>> smearing temperature values, and lowering cutoff values, but it is not 
>> working. Here, I have attached my input files. 
>>
>> Any suggestions would be greatly appreciated.
>>
>> Regards,
>> Vasanth
>>
>

-- 
You received this message because you are subscribed to the Google Groups "cp2k" group.
To unsubscribe from this group and stop receiving emails from it, send an email to cp2k+unsubscribe at googlegroups.com.
To view this discussion visit https://groups.google.com/d/msgid/cp2k/b0fcf028-9f0b-4bd5-b38f-fc30ca243f0an%40googlegroups.com.
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <https://lists.cp2k.org/archives/cp2k-user/attachments/20260730/a5c18b8c/attachment.htm>