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

[farzaneh sarrami]

Thanks for your quick response, I have compiled CP2K and I do the 
calculation in parallel.
I have 86 atom in my system currently. I just realised that the SCF 
convergence problem still exist.

Actually I am not sure that my input file is correct completely. I would 
appreciate you if you double check it for me.

Cheers
Farzaneh

On Thursday, August 8, 2019 at 3:36:25 PM UTC+2, Frederick Stein wrote:
>
> 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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