Overestimation of cell volume (>20%) using WB97X_D3

[Alessandro Azzali]

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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[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

[Jürg Hutter]

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...@googlegroups.com>
Sent: Wednesday, September 24, 2025 7:42 PM
To: cp2k
Subject: [CP2K:21851] Overestimation of cell volume (>20%) using WB97X_D3

Cinque per mille<https://www.uniroma1.it/it/node/23149>

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[Alessandro Azzali]

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.

[abd el ali el omrani]

Try to add vdw correction it may help

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