Hi Is there a way to stage an SCF calc manually into sections in an input? Like to do level-shifting first till a certain convergence threshold, then disabling it? I see there is for example the EPS_DIIS keyword for defining a threshold to start DIIS. All the best -- 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/cb06c501-8d99-403e-b55c-cae84613192cn%40googlegroups.com?utm_medium=email&utm_source=footer">https://groups.google.com/d/msgid/cp2k/cb06c501-8d99-403e-b55c-cae84613192cn%40googlegroups.com</a>.