Dear Juerg, I think you may refer to the keyword https://manual.cp2k.org/cp2k-5_1-branch/CP2K_INPUT/FORCE_EVAL/SUBSYS/KIND.html#ELEC_CONF<div>for adjusting the electronic configuration form the input file. However, I just tested it (e.g., ELEC_CONF 4 6 8) and it is not working: the program seems to simply skip this information and use the configuration read from POTENTIALS. I'm using CP2K 5.1 I wonder if I'm missing something or it is a bug. Thanks, Daniele </div><div class="gmail_quote"><div dir="auto" class="gmail_attr">Il giorno lunedì 4 gennaio 2021 alle 12:19:18 UTC+1 Daniele Ongari ha scritto: </div><blockquote class="gmail_quote" style="margin: 0 0 0 0.8ex; border-left: 1px solid rgb(204, 204, 204); padding-left: 1ex;">Dear Juerg, thanks for your quick reply: then I will adjust it conveniently. Daniele <div class="gmail_quote"><div dir="auto" class="gmail_attr">Il giorno lunedì 4 gennaio 2021 alle 12:15:11 UTC+1 jgh ha scritto: </div><blockquote class="gmail_quote" style="margin:0 0 0 0.8ex;border-left:1px solid rgb(204,204,204);padding-left:1ex">Hi Daniele the electron counts in the POTENTIAL files are just for the initial guess. You can change them without any problem. The definition of the potential does not change. Maybe we should have this as an input option. best Juerg -------------------------------------------------------------- Juerg Hutter Phone : <a href="tel:+41%2044%20635%2044%2091" value="+41446354491" rel="nofollow" target="_blank">++41 44 635 4491</a> Institut für Chemie C FAX : <a href="tel:+41%2044%20635%2068%2038" value="+41446356838" rel="nofollow" target="_blank">++41 44 635 6838</a> Universität Zürich E-mail: <a rel="nofollow">h...@chem.uzh.ch</a> Winterthurerstrasse 190 CH-8057 Zürich, Switzerland --------------------------------------------------------------- -----<a rel="nofollow">c...@googlegroups.com</a> wrote: ----- To: "cp2k" <<a rel="nofollow">c...@googlegroups.com</a>> From: "Daniele Ongari" Sent by: <a rel="nofollow">c...@googlegroups.com</a> Date: 01/04/2021 11:45AM Subject: [CP2K:14465] Change arrangement of electrons in POTENTIALS file Dear all, for some high-throughput calculation on Metal Organic Frameworks I need to specify the MAGNETIZATION in order to impose the highest ferromagnetic state at a given oxidation state. It is an assumption to treat all the metals in a coherent way. The problem I'm facing is that, when the electrons of the potential are arranges such as: - all the orbitals are filled or - more than one orbital is partially filled CP2K fails with the error ******************************************************************************* * ___ * * / \ * * [ABORT] * * \___/ Magnetization value cannot be imposed for this atom type * * | * * O/| * * /| | * * / \ qs_kind_types.F:2790 * ******************************************************************************* because, I think, MAGNETIZATION can not decide which electrons to unpair. I could use the section &BS but it gets too complicate, so the question is: am I allowed to change the original ordering in the POTENTIAL file? To explain better, let's take the elements of the 10th column that lead to failure, Pt and Pd: (row 3) Ni is arranged "4 6 8", and it is fine as magnetization will unpair electrons form the partially occupied d orbitals (row 4) Pd is arranged as "3 6 9" and fails because both s and d orbitals are partially occupied. Am I allowed to modify it as "4 6 8"? (row 5) Pt is arranged as "2 6 10" and fails because all orbitals are fully occupied. Am I allowed to modify it as "4 6 8"? Technically this trick works and the CP2K calculation starts an even converges, but do you see any theoretical problem in doing this? Thanks for your attention. Daniele -- 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 rel="nofollow">cp...@googlegroups.com</a>. To view this discussion on the web visit <a href="https://groups.google.com/d/msgid/cp2k/9dbd45d2-b990-41c4-b964-79ad84843f2en%40googlegroups.com" rel="nofollow" target="_blank" data-saferedirecturl="https://www.google.com/url?hl=it&q=https://groups.google.com/d/msgid/cp2k/9dbd45d2-b990-41c4-b964-79ad84843f2en%2540googlegroups.com&source=gmail&ust=1609856313104000&usg=AFQjCNFfKM8BpAlbW9qjk60eWg1yGPKeag">https://groups.google.com/d/msgid/cp2k/9dbd45d2-b990-41c4-b964-79ad84843f2en%40googlegroups.com</a>. </blockquote></div></blockquote></div>