[CP2K-user] [CP2K:21856] Overestimation of cell volume (>20%) using WB97X_D3

[abd el ali el omrani]

Try to add vdw correction it may help

On Thu, Sep 25, 2025, 8:55 PM 'Alessandro Azzali' via cp2k <
cp2k at googlegroups.com> wrote:

> 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
>>
>>
>> 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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>>
>>
>
> *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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