[CP2K-user] SCF convergence problem with large basis sets

[Tom Braeckevelt]

Sorry forgot the attachments.

On Monday, July 5, 2021 at 1:44:50 PM UTC+2 Tom Braeckevelt wrote:

> Dear CP2K users/developers,
>
> I was performing some benchmarks related to the basis set size (with 
> simply PBE-D3). In particular, I was checking the energy difference between 
> benzene adsorbed in the H-SSZ-13 zeolite and its protonated counterpart. 
> While I can see a steady improvement going from DZVP -> TZVP -> TZV2P 
> (without any issue in the calculation) I encountered large problems in the 
> SCF convergence when using even larger basis sets, like the QZV2(or 3)P and 
> the augmented basis sets. At this point, I was only able to converge a 
> couple calculations with the QZV3P using the CG optimizer (normally I use 
> the DIIS) and the FULL_KINETIC preconditioner (I normally use the 
> FULL_SINGLE_INVERSE), which according to the manual should be more robust. 
> I also tried the diagonalization method instead of the OT one but also in 
> that case the scf was not converging.
> The problem is that even with the two converged calculations the energy 
> difference between the two species I'm studying results to be ~3000kJ/mol 
> vs the expected ~100kJ/mol, thus it looks like the two scf have converged 
> to different minima.
>
> Does anybody know how to robustly converge the scf with large basis sets? 
> In attachment the input and output of the supposedly converged calculations.
>
> Thank you in advance,
> Tom
>
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