[CP2K-user] [CP2K:21855] Overestimation of cell volume (>20%) using WB97X_D3

['Alessandro Azzali' via cp2k]

Thanks to both of you! I'm still trying to fix the &HF section but I'm 
having problems with the truncated cutoff and/or memory.
Il giorno giovedì 25 settembre 2025 alle 09:33:46 UTC+2 Jürg Hutter ha 
scritto:

> Hi
>
> You want to use a hybrid functional but you don't have the mandatory 
> definition of &HF in your input.
> Have a look for the correct defintions of hybrid functionals in the tests 
> or example sections.
>
> regards
> JH
>
> ________________________________________
> From: 'Alessandro Azzali' via cp2k <cp... at googlegroups.com>
> Sent: Wednesday, September 24, 2025 7:42 PM
> To: cp2k
> Subject: [CP2K:21851] Overestimation of cell volume (>20%) using WB97X_D3
>
> Hello everyone,
> I am optimizing cell and geometry of a crystalline solid using WB97X-D3 
> functional, starting from the XRD experimental measurement, to my surprise 
> the calculation enormously overestimated the volume of the cell, while 
> maintaining a certain geometry. I did various tests but I can't understand 
> why and where I went wrong. Would anyone be kind enough to give me a hand 
> or some advice?
>
> I attach input, outputs, structure and experimental.
> Details: CP2K version 2024.1; method GAPW; functional WB97X_D3, basis set 
> TZV2P-MOLOPT-HYB-GTH.
>
> Thank you in advance for your help.
> Best regards,
>
> Alessandro
>
>
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*Fai crescere le giovani ricercatrici e i giovani ricercatori***

*con il 
5 per mille alla Sapienza*

Scrivi il codice fiscale dell'Università 
*80209930587
**Cinque per mille <https://www.uniroma1.it/it/node/23149>*

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