[CP2K-user] [CP2K:22339] Fe-N4 graphene slab geometry optimization with K points-not converging

['Vasanthapandiyan M' via cp2k]

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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