[CP2K-user] [CP2K:22342] Re: Fe-N4 graphene slab geometry optimization with K points-not converging

[Johann Pototschnig]

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
>

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