[CP2K-user] [CP2K:12216] Spin Polarization in Kohn-Sham calculations

Krack Matthias (PSI) matthi... at psi.ch
Thu Sep 12 14:12:43 UTC 2019

Dear Ron

You are welcome to improve the keyword description via the "Edit on Github"<https://manual.cp2k.org/trunk/CP2K_INPUT/FORCE_EVAL/DFT.html#RELAX_MULTIPLICITY> link.

Your system is a bit more advanced than a simple gas phase O2 molecule. Moreover, you use k points with Broyden mixing and Fermi smearing and thus you won’t see the printout “Ideal and single determinant S**2” as indicated by the warning:

*** WARNING in qs_scf_post_gpw.F:1717 :: Spin contamination estimate not ***
*** implemented for k-points

Alternatively, you may check the final line of the Mulliken population analysis

# Orbital  AO symbol  Orbital population (alpha,beta)  Net charge  Spin moment
. . .
# Total charge and spin       39.000000    37.000000    -0.000000     2.000000



From: cp... at googlegroups.com <cp... at googlegroups.com> On Behalf Of Ronald Cohen
Sent: Donnerstag, 12. September 2019 15:22
To: cp... at googlegroups.com
Subject: Re: [CP2K:12216] Spin Polarization in Kohn-Sham calculations

Dear Matthias,

Thank you so much! The input is attached. I did not understand the documentation clearly! It says:

Do not enforce the occupation of alpha and beta MOs due to the initially defined multiplicity, but rather follow an Aufbau principle. A threshold value greater than zero activates this option. Larger threshold values increase the probability for a spin flip. This option is only valid for unrestricted (i.e. spin polarised) Kohn-Sham (UKS) calculations.

I originally had .5 and then 3, thinking this was a range in allowed multiplicity.

I never saw the line Ideal and single determinant S**2 because I did not allow the jobs to finish, and it seems it is not printed earlier!

Thank you again,

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