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

Krack Matthias (PSI) matthi... at psi.ch
Thu Jun 10 08:29:14 UTC 2021


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.


Von: cp... at googlegroups.com <cp... at googlegroups.com> Im Auftrag von Gayathri Vijayakumar
Gesendet: Donnerstag, 10. Juni 2021 06:28
An: cp2k <cp... 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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