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.