[CP2K-user] Spin polarized calculation and multiplicity?

Gayathri Vijayakumar gayathr... at gmail.com
Thu Jun 10 04:27:59 UTC 2021

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:                                                      
*Spin 2*
*Number of electrons:                                                      
which indicates multiplicity =2. Is it the ground state spin state?
Can somebody help me in circumventing this error?
Thank you
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <https://lists.cp2k.org/archives/cp2k-user/attachments/20210609/9c198fcf/attachment.htm>

More information about the CP2K-user mailing list