[CP2K-user] [CP2K:20214] Re: Automatic basis set generation not activated

[Matt Watkins]

Hi, there must be other stuff in your input file. Just admm shouldn't be 
triggering automatic basis set generation messages.
Matt

On Wednesday 15 May 2024 at 16:56:29 UTC+1 Jia-Run Huang wrote:

> Hello,
> I am trying to run a SP with a hybrid functional and the ADMM method. When 
> i use ADMM with AUX_FIT basis sets, I get this error:
> Automatic basis set generation not activated
> I have checked the AUX_FIT keywords and cannot solve it.  Want some help.
> Best,
> J.-R. Huang
>
>     &KIND O
>       ELEMENT O
>       BASIS_SET DZVP-MOLOPT-SR-GTH-q6
>       BASIS_SET AUX_FIT admm-dzp-q6
>       POTENTIAL GTH-PBE
>     &END KIND
>     &KIND Fe
>       ELEMENT Fe
>       BASIS_SET DZVP-MOLOPT-SR-GTH-q16
>       BASIS_SET AUX_FIT admm-dzp-q16
>       POTENTIAL GTH-PBE
>       MAGNETIZATION  4.00
>     &END KIND
>

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