[CP2K-user] [CP2K:19553] MOF optimization

[Anton Lytvynenko]

Dear K.AK,

I see here at least a few reasons which could impair your calculation.

1. Hybrid functional - do you really need it? Geometries even of 3d 
complexes are quite good with GGA, which is tremendously faster in 
periodic calculations. Wouldn't PBE (with dispersion correction) fit?

2. GAPW+6-31G? Any specific reason? I would take typical GPW together 
with MOLOPT bases.

3. Your cell size is >30x30x30 A quite loaded with atoms. Surely it will 
be slow and memory-consuming.

4. Convergence issues are quite common with metal complexes, some 
efforts could be necessary to overcome.

Yours,

Anton

Am 23.11.2023 um 10:10 schrieb K.AK:
> Dear experts,
>
> I try to optimize MOF structure by performing periodic DFT calculations.
>
> I have performed the calculations under the periodic conditions of the 
> attached input file.
>
> But, the computation time is very long and the convergence is not good.
>
> Please advise about the cp2k simulation method and input file.
>
> The input files have been attached below.
>
>
> Many thanks,
> K.AK
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