[CP2K-user] [CP2K:21337] KPOINTS+SYMMETRY

[Jean-Marie Ducéré]

Hello,

Thank you Jürg for your answer!

Le lundi 7 avril 2025 à 09:37:04 UTC+2, Jürg Hutter a écrit :

> Hi
>
> k-point symmetry is not working in the current version of CP2K. The only 
> options
> available are with/without time inversion.
>
> regards
> JH
>
> ________________________________________
> From: cp... at googlegroups.com <cp... at googlegroups.com> on behalf of 
> Jean-Marie Ducéré <jeanmar... at gmail.com>
> Sent: Sunday, April 6, 2025 9:10 PM
> To: cp2k
> Subject: [CP2K:21328] KPOINTS+SYMMETRY
>
> Hello,
>
> I just installed CP2K 2025.1 and built a 2 atoms bcc cell toy system. I am 
> puzzled because I obtain the same K-points whether I set FULLGRID and 
> SYMMETRY on or both of them off: half of the full grid.
> Is it because I am doing something wrong (sorry, I do not have currently 
> access to my CP2K folder but I will post further information if required) 
> or symmetry beyond time-reversal is not implemented yet?
> Thank you in advance for your answer.
>
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