[CP2K-user] [CP2K:22093] Re: k-point symmetry/reduction

[Frederick Stein]

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
>

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