[CP2K-user] [CP2K:22415] SCF convergence issue for Fe2O3/Co3O4 heterojunction using diagonalization

[milk milk]

Dear colleagues ,

I am trying to optimize an Fe₂O₃/Co₃O₄ heterojunction structure using 
diagonalization, but I have been unable to achieve SCF convergence despite 
many attempts.

I have tested several different MIXING METHOD settings and also increased 
the electronic smearing temperature from 300 K to 1000 K.  I have set &BS 
for Fe, Co and O. And I set DFT+U for Fe and Co. However, the SCF residual 
still only decreases to around 0.1 and does not converge further.

Apart from switching to the OT method, are there any other approaches or 
SCF settings that I could try to improve the convergence for this system?

I have attached my input file for reference. Any suggestions or advice 
would be greatly appreciated.

Best regards,

Milk

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