[CP2K-user] [CP2K:21138] Re: Unable to optimise Cr(III) dimer complex

[Quentin Pessemesse]

Hello, 
You could try to use Orbital Transform, it should give a nicer convergence 
in your case. Broyden mixing may not be the best method in your case. If 
you cannot use orbital transform, you may increase damping in the broyden 
mixing (alpha 0.1 to 0.01). 
You can find some resources on helping convergence on the CP2k website, 
including input snippets for OT and mixing:
https://www.cp2k.org/_media/events:2016_summer_school:20160824_scf.pdf
Take care :)
Q.

Le vendredi 7 février 2025 à 15:00:19 UTC+1, Naina Sethi a écrit :

> Dear all,
> I have a dimer molecule in which two Cr(III) centers are present and 
> bridged by a thiosemiquinoid ligand. However, the wave function does not 
> converge even after 1000 steps. 
> Is there anything I am missing out on in the input? Please suggest what 
> the issue can be. I am attaching the input and outputs.
> Thanks in advance.
>

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