[CP2K-user] [CP2K:21225] Difficulty in converging the Ni slab structure

[Lakshmi Anil]

Dear All,

I have been trying to optimize the Ni(111) slab structure for the past few 
days using different input parameters. Unfortunately, the calculations have 
not been converging.

Initially, I ran the simulation without specifying Multiplicity and 
magnetization, and it converged, but the spin moment was 0.00. However, 
when I added magnetization in the &KIND section and later specified 
Multiplicity instead of magnetization, the simulation failed to converge.

I have tried various approaches, but none seem to work, even after 500 
steps. I also tested different temperatures ranging from 300K to 1000K, 
different CUT_OFFs, and EPS_SCFs, but the issue persists.

Could anyone suggest what might be missing in my setup? I have attached my 
latest input file, which is also not converging.

Thank you in advance for your help.

Best regards,

Lakshmi.

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