[CP2K-user] [CP2K:18184] POISSON WAVELET: Density non-zero on the edges & CPASSERT failed

Paolo Sebastiano Floris pa.floriss at gmail.com
Tue Dec 13 09:13:15 UTC 2022

Hello everyone,

I'm trying to perform a geometry optimization of an isolated molecule 
composed of 27 atoms and I get the warning

*** WARNING in pw/ps_wavelet_methods.F:241 :: Density non-zero on the ***
*** edges of the unit cell: wrong results in WAVELET solver ***

followed by " CPASSERT failed, mp2_ri_2c.F:1345 ".
I have looked at other threads such as
but they don't solve my problem.

I attach my input and (part of the) output files: I'm using double hybrid 
DSD-PBEP86 (as detailed in 
https://pubs.rsc.org/en/content/articlelanding/2011/cp/c1cp22592h) which 
involves performing some MP2 calculations. You can see in the input that I 
have reduced the accuracy of this section (I get "out of memory" errors 
otherwise): could this be the cause of the error?

Thanks for the help!

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