GW+BSE calculations SELF_CONSISTENCY

[Maxime Hodée]

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

[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