[CP2K-user] [CP2K:19804] Re: G vector not found

['Logan Ritter' via cp2k]

Dear all,

Just a quick update on this, the issue is persisting after expanding the 
unit cell. Perhaps the functional hasn't been extensively tested with ADMM?

Kind regards,
Logan
On Monday, January 22, 2024 at 4:58:31 PM UTC-5 Logan Ritter wrote:

> Dear all,
>
> I'm running a cell optimization using Dr. Head-Gordon's wB97M-V 
> functional, and I'm encountering an issue with the grid spacing (I 
> believe). The attached script fails as is, but runs when the cell is 
> expanded (i.e. to 1x2x1). I'm wondering how to preserve the unit cell for 
> the calculation.
>
> Thank you in advance for your help.
>
> Kind regards,
> Logan
>

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