[CP2K-user] [CP2K:15078] LSD: try to use a different multiplicity

[Anton Lytvynenko]

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
> 
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