[CP2K-user] [CP2K:22021] Re: Issue with EPS_DEFAULT Sensitivity: Why Does 1.0E-12 Cause CPASSERT Failure?

[Frederick Stein]

Hi,
This could be a bug. Did you compile CP2K yourself? If yes, with which 
compiler?
Best,
Frederick

yis... at 163.com schrieb am Dienstag, 30. Dezember 2025 um 17:43:29 UTC+1:

> Dear CP2K developers,
>
> I would like to report a potential issue regarding the keyword EPS_DEFAULT. 
> During my tests, I found that its value affects the calculation in the 
> following way:
>
>    - 
>    
>    With EPS_DEFAULT = 1.0E-12, the program fails with a “CPASSERT failed” 
>    error.
>    - 
>    
>    With EPS_DEFAULT = 1.0E-11 or 1.0E-13, the calculation proceeds 
>    normally into the iteration process.
>    
> I have attached the input and output files for each test case. The naming 
> convention is as follows:
>
>    - 
>    
>    1.0E-12_*: corresponds to EPS_DEFAULT = 1.0E-12
>    - 
>    
>    1.0E-11_*: corresponds to EPS_DEFAULT = 1.0E-11
>    - 
>    
>    1.0E-13_*: corresponds to EPS_DEFAULT = 1.0E-13
>    
> Thank you for your attention and for all your work on CP2K. I look forward 
> to your feedback.
>

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