[CP2K-user] [CP2K:21331] KPOINTS+SYMMETRY

[Jürg Hutter]

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: cp2k at googlegroups.com <cp2k at googlegroups.com> on behalf of Jean-Marie Ducéré <jeanmarieducere 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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