<div dir="ltr"><div>Dear sir, </div>This is not working. Kindly suggest me the best options. </div> <div class="gmail_quote"><div dir="ltr" class="gmail_attr">On Fri, Jan 13, 2023 at 9:39 PM Jürg Hutter <<a href="mailto:hutter@chem.uzh.ch">hutter@chem.uzh.ch</a>> wrote: </div><blockquote class="gmail_quote" style="margin:0px 0px 0px 0.8ex;border-left:1px solid rgb(204,204,204);padding-left:1ex">See <a href="https://groups.google.com/g/cp2k/c/ik8uX-HfBtw/m/M9bLHXEjAAAJ?utm_medium=email&utm_source=footer" rel="noreferrer" target="_blank">https://groups.google.com/g/cp2k/c/ik8uX-HfBtw/m/M9bLHXEjAAAJ?utm_medium=email&utm_source=footer</a> regards JH ________________________________________ From: <a href="mailto:cp2k@googlegroups.com" target="_blank">cp2k@googlegroups.com</a> <<a href="mailto:cp2k@googlegroups.com" target="_blank">cp2k@googlegroups.com</a>> on behalf of SUNIL KUMAR <<a href="mailto:sk2342289@gmail.com" target="_blank">sk2342289@gmail.com</a>> Sent: Friday, January 13, 2023 2:17 PM To: cp2k Subject: [CP2K:18317] Issue with LnPP2 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 Thank you all Sunil -- 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%2Bunsubscribe@googlegroups.com" target="_blank">cp2k+unsubscribe@googlegroups.com</a><mailto:<a href="mailto:cp2k%2Bunsubscribe@googlegroups.com" target="_blank">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" rel="noreferrer" target="_blank">https://groups.google.com/d/msgid/cp2k/5d5b3ac7-5d8b-4851-995f-31c3625b15a8n%40googlegroups.com</a><<a href="https://groups.google.com/d/msgid/cp2k/5d5b3ac7-5d8b-4851-995f-31c3625b15a8n%40googlegroups.com?utm_medium=email&utm_source=footer" rel="noreferrer" target="_blank">https://groups.google.com/d/msgid/cp2k/5d5b3ac7-5d8b-4851-995f-31c3625b15a8n%40googlegroups.com?utm_medium=email&utm_source=footer</a>>. -- 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%2Bunsubscribe@googlegroups.com" target="_blank">cp2k+unsubscribe@googlegroups.com</a>. To view this discussion on the web visit <a href="https://groups.google.com/d/msgid/cp2k/ZR0P278MB07598C12A05C66A9847006599FC29%40ZR0P278MB0759.CHEP278.PROD.OUTLOOK.COM" rel="noreferrer" target="_blank">https://groups.google.com/d/msgid/cp2k/ZR0P278MB07598C12A05C66A9847006599FC29%40ZR0P278MB0759.CHEP278.PROD.OUTLOOK.COM</a>. </blockquote></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/CAPt5-r2nXkzeNTOvs%2BR%3Dz%3Dn3Ox1DacfzkzuN%2ByLuyGH3tRCv1g%40mail.gmail.com?utm_medium=email&utm_source=footer">https://groups.google.com/d/msgid/cp2k/CAPt5-r2nXkzeNTOvs%2BR%3Dz%3Dn3Ox1DacfzkzuN%2ByLuyGH3tRCv1g%40mail.gmail.com</a>.