<div dir="auto">Dear Anton,<div dir="auto"> Thanks a lot! I got your point. I increased the gold atoms and made it even and now it's working. Thanks a lot again! </div></div> <div class="gmail_quote"><div dir="ltr" class="gmail_attr">On Mon, 5 Apr 2021, 7:39 pm Anton Lytvynenko, <<a href="mailto:anton.s....@gmail.com">anton.s....@gmail.com</a>> wrote: </div><blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex">Dear Rupesh Tiwari, are you sure the multiplicity of the whole system is 5? I don't think so. You have 243 Au atoms, allegedly Au(0), each having [Xe]4f145d106s1 configuration. Within the metal slab, they are allegedly paired, but even in this case you have 1 extra electron which gives total multiplicity 6. I wonder if this situation really physical, however. Do you have any reason for odd number of Au atoms in your system? What is more, are you sure that the charge and subsequently the multiplicity of the Fe ion will be retained upon the adsorption on the metal surface? In general, I would suggest to put the even number of Au atoms to the system (maybe by doubling the supercell? or adding and extra Au layer?) and try to play with RELAX_MULTIPLICITY feature in order to figure out what really happens in your system. However, it's up to your scientific insight. Hope that could help. Yours, Anton 03.04.21 16:59, RUPESH TIWARI пише: > Dear CP2K users, > I'm doing optimisation of an iron > catalyst that is adsorbed on a gold surface(243 Au atoms). In the output > file, it shows an error and suggests "LSD: try to use a different > multiplicity". Iron is in the 4th oxidation state and it's a high spin > complex hence I'm using MULTIPLICITY 5. The total charge of the system > is zero. Can anyone suggest to me, how to optimise this system with > multiplicity 5? I'm attaching here the input and output file for your > convenience. Your help will be highly appreciated. > > Rupesh Kumar Tiwari > C/o: Prof. Gopalan Rajaraman > Senior Research Fellow (CSIR) > Department of Chemistry > IIT Bombay > Mumbai- 400076 > > -- > 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%2Bun...@googlegroups.com" target="_blank" rel="noreferrer">cp...@googlegroups.com</a> > <mailto:<a href="mailto:cp2k%2Bun...@googlegroups.com" target="_blank" rel="noreferrer">cp...@googlegroups.com</a>>. > To view this discussion on the web visit > <a href="https://groups.google.com/d/msgid/cp2k/CAHo%2BLD7DpuErf-_5i86oexgH_xm6pu%2BioLTSee7eeG1eXyXHpg%40mail.gmail.com" rel="noreferrer noreferrer" target="_blank">https://groups.google.com/d/msgid/cp2k/CAHo%2BLD7DpuErf-_5i86oexgH_xm6pu%2BioLTSee7eeG1eXyXHpg%40mail.gmail.com</a> > <<a href="https://groups.google.com/d/msgid/cp2k/CAHo%2BLD7DpuErf-_5i86oexgH_xm6pu%2BioLTSee7eeG1eXyXHpg%40mail.gmail.com?utm_medium=email&utm_source=footer" rel="noreferrer noreferrer" target="_blank">https://groups.google.com/d/msgid/cp2k/CAHo%2BLD7DpuErf-_5i86oexgH_xm6pu%2BioLTSee7eeG1eXyXHpg%40mail.gmail.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%2Bun...@googlegroups.com" target="_blank" rel="noreferrer">cp...@googlegroups.com</a>. To view this discussion on the web visit <a href="https://groups.google.com/d/msgid/cp2k/3608129d-7207-8aab-42d4-6516c45dada1%40gmail.com" rel="noreferrer noreferrer" target="_blank">https://groups.google.com/d/msgid/cp2k/3608129d-7207-8aab-42d4-6516c45dada1%40gmail.com</a>. </blockquote></div>