Dear CP2K developers, Hello everyone! I am a new CP2K user and have recently been using the diagonalization algorithm to optimize a nickel hydroxide (Ni(OH)₂) unit cell. During my calculations, I noticed that adding the SMEAR parameter accelerates SCF convergence. I am using the FERMI_DIRAC method with an electronic temperature of ELECTRONIC_TEMPERATURE = 300 K. Since nickel hydroxide is a semiconductor, I would like to ask for your advice: Is it recommended to include the SMEAR parameter in structural optimizations for semiconductor systems? Could using this parameter affect the accuracy of the optimization results? I look forward to your guidance. Thank you very much! -- 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/4275afc4-3309-4252-a1ff-49aa2c2034can%40googlegroups.com?utm_medium=email&utm_source=footer">https://groups.google.com/d/msgid/cp2k/4275afc4-3309-4252-a1ff-49aa2c2034can%40googlegroups.com</a>.