[CP2K-user] [CP2K:21068] GW BSE calculation test - CPASSERT mp2 error ?

[Maxime Hodée]

Dear CP2K community,
I am currently trying to perform GW BSE calculations using CP2K.

I am using the 2024.3 version of CP2K (as suggested in a previous post I 
made), however, I am running into some issues I cannot manage to solve by 
myself.

I based my input on the one from there:
https://github.com/cp2k/cp2k-examples/blob/master/bethe-salpeter/H2/cp2k.out#L28
However, some keywords were weirdly unrecognised and are commented in the 
provided input (NUM_PRINT_EXC_DESCR, ETA_LIST and the NTO_ANALYSIS keywords 
namely).

Then, when running the calculation without those keywords I obtain this 
"CPASSERT failed" error which seem to be fairly common to users. So I tried 
several solutions that I found, none of them worked (change of basis set, 
change of the EPS_DEFAULT values, and other).
You'll find the input and output files attached, and I would be glad to 
know if someone has an idea (I'm also eager to understand how this code 
works so thanks in advance for your explanations !)

Best,
Maxime

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