[CP2K-user] SCF run not converged-wB97X-V

[Frederick Stein]

Dear Farzaneh,

Without further information this is not easy to tell. How have you compiled 
CP2K and do you run your calculations in parallel? How many atoms do you 
have in your system?
Do you have the timing report of a single point calculation?

Best regards

Frederick

Am Donnerstag, 8. August 2019 15:00:43 UTC+2 schrieb farzaneh sarrami:
>
>
> Thanks Frederick for your contribution.
> Actually I did some changes based on your comment and now is running but 
> very slowly. I am wondering if this might be the reason?
>
> I attached the modified input file. would you please have a look and give 
> me your comment?
>
> Cheers
> Farzaneh
>
>
>
>
> On Thursday, August 8, 2019 at 1:20:47 PM UTC+2, Frederick Stein wrote:
>>
>> Dear Farzaneh,
>>
>> You have to set up a Hartree-Fock section and use a different vdW 
>> potential. You need basically the same setup like with its metaGGA version 
>> wB97XM-V (
>> https://groups.google.com/forum/#!searchin/cp2k/wb97x%7Csort:date/cp2k/ARya5uM-pA4/2wt5PgtkAQAJ
>> ).
>>
>>
>> Regards
>> Frederick
>>
>
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