[CP2K-user] [CP2K:22015] Issue with EPS_DEFAULT Sensitivity: Why Does 1.0E-12 Cause CPASSERT Failure?

[yis...@163.com]

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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