Spin polarized calculation and multiplicity?

[Gayathri Vijayakumar]

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

[Krack Matthias (PSI)]

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.

 

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[Gayathri Vijayakumar]

Thank you very much Matthias.