[CP2K-user] [CP2K:20957] Re: GW+BSE calculations SELF_CONSISTENCY

[Maximilian Graml]

As a short summary for future reference (since Maxime and I solved the 
issue in a private email conversation):

The keyword SELF_CONSISTENCY was introduced to cp2k in Commit 
https://github.com/cp2k/cp2k/commit/cbf02b4f4efabf41f13e5e3b893a4e5b6f27abf4 
in July 2024.
The examples online were run based on *2024.3 (Development Version)*  (
https://github.com/cp2k/cp2k-examples/blob/master/bethe-
salpeter/H2/cp2k.out#L28):
 CP2K| version string:                 CP2K version 2024.3 (Development 
Version)

In Maxime's case, the installed version of the HPC cluster was* 2023.1*, 
i.e. without the commit mentioned above.
By installing the latest version of cp2k (at least version *2024.2* for 
that particular error message), this error message should disappear.


Best,
Max



Maxime Hodée schrieb am Montag, 2. Dezember 2024 um 16:12:05 UTC+1:

> Dear all,
> I am a fairly new user of CP2K, and I am trying different things around.
> I came across the page in the manual refering to GW / BSE calculations. 
> Wanting to try it, I have an error "found an unkown keyword 
> SELF_CONSISTENCY insection GW".
>
> After trying different things, with the same issue everytime, I tried to 
> start the calculation with an example input (this one : 
> https://github.com/cp2k/cp2k-examples/blob/master/bethe-salpeter/H2/BSE_H2.inp), 
> and obtained exactly the same error
>
> My question is : Is the  given example is wrong or is there an issue with 
> GW/BSE in Cp2K ?
>
> Thanks in advance for your help,
> Maxime Hodée
>

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