[CP2K-user] [CP2K:19398] default for kpoints

[Benedikt Schier]

Dear Matthias,

thank you very much for your answer, but this confuses me then. In the
default case I can use OT but as soon as I define a KPOINTS section with
the scheme gamma of the size 1x1x1 I can not use the OT section anymore.
When Gamma point only calculations are the default, then why does cp2k
behave differently as soon as I explicitly state that I want to use Gamma
point calculations in the input file? Another question would be: why is
there an option in the Kpoints section to use SCHEME GAMMA which behaves
differently compared to the default without this option set.

Best regards,

Benedikt Schier

Am Di., 17. Okt. 2023 um 11:36 Uhr schrieb Krack Matthias <
matthias.krack at psi.ch>:

> 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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