[CP2K-user] [CP2K:22104] Re: k-point symmetry/reduction

[Léon Luntadila Lufungula]

Dear Frederick,

Thank you for the detailed answer, I hope this might one day be implemented 
but I understand that it would require a lot of work. I will just keep in 
mind not to use these keywords then.

Kind regards,
Léon

On Monday, 9 February 2026 at 13:03:23 UTC+1 Frederick Stein wrote:

> Dear Leon,
> Please excuse the missing implementation. I agree that it is unfortunate 
> to have keywords without functionality available. I guess these keywords 
> were added with the intent to implement the functionality later which 
> actually never happened.
> To our understanding, an extension of the k-point-functionality in CP2K to 
> be competitive with other codes requires a larger amount of time (probably 
> years) and was traditionally not the main interests of the CP2K developers 
> (CP2K is mostly used for simulations where k-points will not be of help 
> anyways).
> In our group, we do have an eye on it but right now not the capacity to 
> work on it and I am not aware of other groups working on general 
> k-point-functionalities. I am aware of a development regarding TDDFT with 
> k-points in CP2K although the respective code has never been added to 
> CP2K's main repository.
> Kind regards,
> Frederick
>
> Léon Luntadila Lufungula schrieb am Freitag, 6. Februar 2026 um 13:48:52 
> UTC+1:
>
>> Dear all,
>>
>> I have been testing some settings in my CP2K input file regarding 
>> symmetry. I got most of them working but I am getting a CPASSERT error when 
>> trying to use the SYMMETRY keyword for the k-points. I just stumbled upon 
>> the FAQ reqarding k-points and it states that "Only FULL_GRIDs of 
>> k-points may be used, no reduction due to symmetry is supported.". So I'm 
>> wondering why FULL_GRID and SYMMETRY are even an option if we can't use 
>> them? Also, will these be implemented at some point or is this not on the 
>> priorities list?
>>
>> Kind regards,
>> Léon
>>
>

-- 
You received this message because you are subscribed to the Google Groups "cp2k" group.
To unsubscribe from this group and stop receiving emails from it, send an email to cp2k+unsubscribe at googlegroups.com.
To view this discussion visit https://groups.google.com/d/msgid/cp2k/38966100-49b6-432b-b861-a626c79f533bn%40googlegroups.com.
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <https://lists.cp2k.org/archives/cp2k-user/attachments/20260217/60f5362b/attachment.htm>