[CP2K-user] [CP2K:20911] Re: Pseudopotential optimization with BEEF-vdW?

[Frederick Stein]

Dear Logan,
No, longrange-dispersion corrections are not available and not relevant for 
atoms. Just omit the VDW_POTENTIAL section for the Pseudopotential 
optimization.
Best,
Frederick

Logan Ritter schrieb am Sonntag, 24. November 2024 um 21:12:26 UTC+1:

> Dear CP2K Users,
>
> I was trying to do a pseudopotential optimization with the BEEF-vdW 
> functional, but it seems like non-local functionals aren't supported with 
> the ATOM code. (I have attached my input file and runlog in case I am wrong 
> about this.)
>
> Is there a correction I need to make, or is another method for optimizing 
> pseudopotentials/basis sets with the BEEF-vdW functional possible?
>
> Thank you for your time and consideration.
>
> LR

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