[CP2K-user] [CP2K:12218] Spin Polarization in Kohn-Sham calculations

[Ronald Cohen]

Yes, I see. I will be glad to contribute. I see also you should delete the line
       SYMMETRY ORTHORHOMBIC
from our *.inc file.

Ron

---
Ron Cohen
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> On 12. Sep 2019, at 10:12, Krack Matthias (PSI) <matthi... at psi.ch> wrote:
> 
> 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
> 
> Best
> 
> Matthias
> 
> From: cp... at googlegroups.com <mailto:cp... at googlegroups.com> <cp... at googlegroups.com <mailto:cp... at googlegroups.com>> On Behalf Of Ronald Cohen
> Sent: Donnerstag, 12. September 2019 15:22
> To: cp... at googlegroups.com <mailto: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:
> 
> RELAX_MULTIPLICITY {Real}
> 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,
> 
> Ron
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