LSD: try to use a different multiplicity

[RUPESH TIWARI]

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

[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:

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[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! 

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