[CP2K-user] [CP2K:15543] Spin polarized calculation and multiplicity?

[Gayathri Vijayakumar]

Thank you very much Matthias. 

On Thursday, 10 June 2021 at 13:59:19 UTC+5:30 Matthias Krack wrote:

> Hi
>
>  
>
> Your system has an odd number of electrons and thus you can only select an 
> even multiplicity for it like 2 (doublet) or 4 (quartett) etc.
>
>  
>
> M.
>
>  
>
> *Von:* c... at googlegroups.com <c... at googlegroups.com> *Im Auftrag von *Gayathri 
> Vijayakumar
> *Gesendet:* Donnerstag, 10. Juni 2021 06:28
> *An:* cp2k <c... at googlegroups.com>
> *Betreff:* [CP2K:15543] Spin polarized calculation and multiplicity?
>
>  
>
> Dear all
>
>  
>
> I am performing an Unrestrticted Kohn Sham (UKS) DFT simulations using cp2k
>
> In my system of 289 atoms, I have 1 Fe atom.
>
> I would like to perform the DFT calculations for different spin states of 
> Fe by varying the multiplicity and find out the ground state spin
>
> Fe has 4s23d6 and for a +2 oxidation state, Multiplicity=2S+1=2*(4/2)+1 =5
>
> But when I input 5 for multiplicity, the program throws an error
>
> *" LSD: try to use a different multiplicity "*
>
> When UKS is enabled, it requests a spin polarised calculation using alpha 
> and beta orbitals.
>
> When I did not give any multiplicity, the code provides
>
> *Spin 1*
>
> *Number of electrons:                                                      
>   773*
>
> *Spin 2*
>
> *Number of electrons:                                                      
>   772*
>
> which indicates multiplicity =2. Is it the ground state spin state?
>
> Can somebody help me in circumventing this error?
>
> Thank you
>
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