[CP2K-user] [CP2K:21859] Overestimation of cell volume (>20%) using WB97X_D3

['Alessandro Azzali' via cp2k]

Thank you again! I'm trying with this corrected input, but I get this 
message and the calculation stops just before starting  "SCF WAVEFUNCTION 
OPTIMIZATION". I'm using 112 cores 448 GB RAM with different settings: 56 
MPI, 2 openMP, 32 MPI 4 openMP, 1 MPI 1 openMP (adjusting MEMORY each time) 
but same results.

HFX_MEM_INFO| Est. max. program size before HFX [MiB]:                     
380

(This for  56 MPI, 2 openMP) 
How can it be solved?
Il giorno giovedì 25 settembre 2025 alle 22:18:31 UTC+2 abd el ali el 
omrani ha scritto:

> Try to add vdw correction it may help
>
> On Thu, Sep 25, 2025, 8:55 PM 'Alessandro Azzali' via cp2k <
> cp... 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 
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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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>> .
>>
>
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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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