KPOINTS+SYMMETRY

[Jean-Marie Ducéré]

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.

[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: cp...@googlegroups.com <cp...@googlegroups.com> on behalf of Jean-Marie Ducéré <jeanmar...@gmail.com>
Sent: Sunday, April 6, 2025 9:10 PM
To: cp2k
Subject: [CP2K:21328] KPOINTS+SYMMETRY

--
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+uns...@googlegroups.com<mailto:cp2k+uns...@googlegroups.com>.
To view this discussion visit https://groups.google.com/d/msgid/cp2k/fcfc2870-63ce-40b9-b063-17b907a0c5a0n%40googlegroups.com<https://groups.google.com/d/msgid/cp2k/fcfc2870-63ce-40b9-b063-17b907a0c5a0n%40googlegroups.com?utm_medium=email&utm_source=footer>.

[Jean-Marie Ducéré]

Hello,

Thank you Jürg for your answer!