[CP2K-user] [CP2K:21075] Re: GW BSE calculation test - CPASSERT mp2 error ?

[Maxime Hodée]

Alright thanks ! Yes I'll try using a cluster rather than a fully periodic 
calculation, should be sufficient for what I intend to do.
I'll try all of those in the following weeks thank you !

Maxime

Le jeudi 23 janvier 2025 à 11:18:32 UTC+1, Maximilian Graml a écrit :

> 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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