[CP2K-user] [CP2K:19370] default for kpoints

[Krack Matthias]

Dear Benedikt

CP2K performs Gamma point only calculations by default.

Best

Matthias

From: cp2k at googlegroups.com <cp2k at googlegroups.com> on behalf of Benedikt Schier <benedikt.schier at gmail.com>
Date: Tuesday, 17 October 2023 at 11:00
To: cp2k <cp2k at googlegroups.com>
Subject: [CP2K:19370] default for kpoints
Dear Cp2k Group,

I am new to cp2k and currently working on a project where I have to use it. I am using cp2k 6.1 because I have a modified implementation of it that was not done for newer versions. I wanted to ask what exactly the default procedure is when I do not specify anything in the kpoint section. I always thought the default is simply one kpoint at the gamma point but when I explicitly defined the kpoint section with one kpoint at the gamma point, some features (like OT) got disabled which are available in the default case. So what exactly is the default when I do not define the Kpoints section?
Thanks in advance.

Best regards,

Benedikt Schier
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