[CP2K-user] [CP2K:15080] LSD: try to use a different multiplicity

[RUPESH TIWARI]

Dear Anton,
                      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!

On Mon, 5 Apr 2021, 7:39 pm Anton Lytvynenko, <anton.s.... at gmail.com>
wrote:

> 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 cp... at googlegroups.com
> > <mailto:cp... at googlegroups.com>.
> > To view this discussion on the web visit
> >
> https://groups.google.com/d/msgid/cp2k/CAHo%2BLD7DpuErf-_5i86oexgH_xm6pu%2BioLTSee7eeG1eXyXHpg%40mail.gmail.com
> > <
> https://groups.google.com/d/msgid/cp2k/CAHo%2BLD7DpuErf-_5i86oexgH_xm6pu%2BioLTSee7eeG1eXyXHpg%40mail.gmail.com?utm_medium=email&utm_source=footer
> >.
>
> --
> 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 cp... at googlegroups.com.
> To view this discussion on the web visit
> https://groups.google.com/d/msgid/cp2k/3608129d-7207-8aab-42d4-6516c45dada1%40gmail.com
> .
>
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <https://lists.cp2k.org/archives/cp2k-user/attachments/20210405/bc89907a/attachment.htm>