I want to test pseudopotentials and norm-conserving 4f-in-Core base sets optimized for trivalent lanthanides. Unfortunately I have the following error message in the output: WARNING: Core states irregular for atom type Dy WARNING: Redefine ELEC_CONF in the KIND section ******************************************************************************* * ___ * * / \ * * [ABORT] * * \___/ Incompatible Atomic Occupations Detected * * | * * O/| * * /| | * * / \ qs_kind_types.F:3281 * ******************************************************************************* Can anyone explain this error message to me? I set the ELEC_CONF 3 6 2 0 keyword in the Kind of Dy atom section, but nothing changes. I guess that's the correct electron configuration I should set up with this kind of pseudopotential, but I don't know how to do it <div>Thank you all </div><div>Sunil </div> -- 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 on the web visit <a href="https://groups.google.com/d/msgid/cp2k/5d5b3ac7-5d8b-4851-995f-31c3625b15a8n%40googlegroups.com?utm_medium=email&utm_source=footer">https://groups.google.com/d/msgid/cp2k/5d5b3ac7-5d8b-4851-995f-31c3625b15a8n%40googlegroups.com</a>.