[CP2K-user] [CP2K:21072] Re: GW BSE calculation test - CPASSERT mp2 error ?

[Maximilian Graml]

Dear Maxime,

thank you for your continued interest and my apologies for the 
inconveniences!
It seems that there are several separate issues here.
Most of them occur, because the BSE module is under active development and 
therefore a lot has changed since v2024.3.
The unrecognised keywords have been introduced after 2024.3, e.g. ETA_LIST 
in 
https://github.com/cp2k/cp2k/pull/3628/files#diff-1e4cc8ae95bc574eac18fca486f3292754fedf7c6664c401be22af91e2bf9554R1430 
and NUM_PRINT_EXC_DESCR in 
https://github.com/cp2k/cp2k/pull/3781/files#diff-1e4cc8ae95bc574eac18fca486f3292754fedf7c6664c401be22af91e2bf9554R1390.

In case you dont need these features, you can just comment them out in the 
Input, as you did. Otherwise, v2025.1 is released by now and includes these 
features of the exciton descriptors and Natural Transition orbitals.

CPASSERT is quite a general routine and unfortunately the CPASSERT, which 
causes your calculation to abort does not yet have a meaningful error 
message in v2024.3. I fixed that in Commit 
https://github.com/cp2k/cp2k/blob/master/src/mp2_integrals.F#L339, i.e. in 
v2025.1, the error message would be included.
The issue here is that you are invoking a periodic calculation, which is 
not yet supported by the BSE module (but we plan to implement that). 

Is it maybe possible to use a workaround here, e.g. by using a larger 
supercell of your system similar to the long nanographenes in 
https://github.com/cp2k/cp2k-examples/blob/master/bethe-salpeter/Nanographene/BSE.inp 
?

I hope that helps. :) Please let me know if you have further questions!
Best,
Max
Maxime Hodée schrieb am Dienstag, 21. Januar 2025 um 16:28:35 UTC+1:

> 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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