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 -- 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 <a href="mailto:cp2k+unsubscribe@googlegroups.com">cp2k+unsubscribe@googlegroups.com</a>. To view this discussion visit <a href="https://groups.google.com/d/msgid/cp2k/1ebae9d7-3538-4d2a-a081-1d3258840d2fn%40googlegroups.com?utm_medium=email&utm_source=footer">https://groups.google.com/d/msgid/cp2k/1ebae9d7-3538-4d2a-a081-1d3258840d2fn%40googlegroups.com</a>.