[CP2K-user] [CP2K:21082] Re: GW BSE calculation test - CPASSERT mp2 error ?

[Maxime Hodée]

After some testing, I still have trouble when using a supercell of my 
system rather than a fully periodic system.
After a normal startup and scf cycle, the calculation suddenly stops 
without any error, right after stating the amount of memory needed.
I first thought it was because not enough memory was available on the 
machines I am using, so I reduced the size of the supercell and the basis 
set, however, the same issue happened (and I am also pretty sure that I 
have enough computational capacities for that).
I am attaching my inputs and outputs here, I am not sure what is going 
wrong here.

Thanks in advance for your help,
best regards,
Maxime
Le vendredi 24 janvier 2025 à 10:47:10 UTC+1, Maxime Hodée a écrit :

> 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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