[CP2K-user] [CP2K:21895] Re: RI-RPA

[Frederick Stein]

Dear Diganta,
This CPASSERT is related to a failing Cholesky decomposition. In your case, 
this may be related to diffuse basis functions making the two-center 
electron repulsion matrix numerically non-positive definite. You need to add
&RI
DO_SVD
&END
to your &WF_CORRELATION section. Are you later also interested in force 
calculation?
Best,
Frederick

Diganta Dasgupta schrieb am Montag, 13. Oktober 2025 um 01:43:14 UTC+2:

> Greetings,
>
> I have been to run single point calculations on a system of 128 waters on 
> cp2k using RPA using the cc-TZ and RI-TZ primary and auxilliary basis sets 
> respectively with a GTH-PBE pseudopotential. However after some period of 
> running the calculations crash with a messege saying : CPASSERT failed 
> - mp2_ri_2c.F:1441. The attached folder contains all the files from a run. 
> I have tried changing MGRID cutoff, the EPS and MEMORY settings but to no 
> avail. I'm new to this and may be making some obvious mistakes. Any 
> guidance in this regard is greatly appreciated.
>
> Best regards,
> Diganta
>

-- 
You received this message because you are subscribed to the Google Groups "cp2k" group.
To unsubscribe from this group and stop receiving emails from it, send an email to cp2k+unsubscribe at googlegroups.com.
To view this discussion visit https://groups.google.com/d/msgid/cp2k/dd97a028-9702-40e6-9888-06c4e24ae1een%40googlegroups.com.
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <https://lists.cp2k.org/archives/cp2k-user/attachments/20251012/20cf31dc/attachment.htm>