[CP2K-user] [CP2K:21594] Re: Issue with multiplicity

[Marcella Iannuzzi]

Hi ...

It can happen, it depends on the optimisation method.
Regards,
Marcella

On Sunday, June 22, 2025 at 4:37:37 AM UTC+2 Francesco Dellaversano wrote:

> Hi, i am modeling a cathode material with cp2k and i am kinda new into 
> this, i did put 1 as multiplicity in the input and i am running UKS 
> calculations, at the end it gives me in the mulliken a spin moment of 2 
> corresponding of a 3 multiplicity material, can this happen if i did put 1 
> mult in the input? Should i proceed with the ''new'' multiplicity? Thanks 
> in advance.

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