[CP2K-user] [CP2K:21853] Re: Overestimation of cell volume (>20%) using WB97X_D3

[Frederick Stein]

Hi Alessandro,
You are using a pseudopotential-based basis set (note the "-q3") with an 
all-electron pseudopotential in case of Lithium. "ALL" requires the 
ordinary all-electron basis sets you will find at EMSL. Note that a 
q3-pseudopotential is NOT the same as an all-electron ("ALL") 
pseudopotential. Check the basis set file and compare the 
q3-pseudopotentials with the all-electron pseudopotential in case of 
Lithium.
HTH,
Frederick

Alessandro Azzali schrieb am Mittwoch, 24. September 2025 um 22:15:32 UTC+2:

> 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
>
> *Fai crescere le giovani ricercatrici e i giovani ricercatori*
>
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