<p style="margin: 0px 0px 16px; color: rgb(15, 17, 21); font-family: quote-cjk-patch, Inter, system-ui, -apple-system, BlinkMacSystemFont, "Segoe UI", Roboto, Oxygen, Ubuntu, Cantarell, "Open Sans", "Helvetica Neue", sans-serif; font-size: 16px;">Dear CP2K developers,<p style="margin: 16px 0px; color: rgb(15, 17, 21); font-family: quote-cjk-patch, Inter, system-ui, -apple-system, BlinkMacSystemFont, "Segoe UI", Roboto, Oxygen, Ubuntu, Cantarell, "Open Sans", "Helvetica Neue", sans-serif; font-size: 16px;">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:<ul style="margin: 16px 0px; padding-left: 18px; color: rgb(15, 17, 21); font-family: quote-cjk-patch, Inter, system-ui, -apple-system, BlinkMacSystemFont, "Segoe UI", Roboto, Oxygen, Ubuntu, Cantarell, "Open Sans", "Helvetica Neue", sans-serif; font-size: 16px;"><li>With EPS_DEFAULT = 1.0E-12, the program fails with a “CPASSERT failed” error.</li><li style="margin-top: 6px;">With EPS_DEFAULT = 1.0E-11 or 1.0E-13, the calculation proceeds normally into the iteration process.</li></ul><p style="margin: 16px 0px; color: rgb(15, 17, 21); font-family: quote-cjk-patch, Inter, system-ui, -apple-system, BlinkMacSystemFont, "Segoe UI", Roboto, Oxygen, Ubuntu, Cantarell, "Open Sans", "Helvetica Neue", sans-serif; font-size: 16px;">I have attached the input and output files for each test case. The naming convention is as follows:<ul style="margin: 16px 0px; padding-left: 18px; color: rgb(15, 17, 21); font-family: quote-cjk-patch, Inter, system-ui, -apple-system, BlinkMacSystemFont, "Segoe UI", Roboto, Oxygen, Ubuntu, Cantarell, "Open Sans", "Helvetica Neue", sans-serif; font-size: 16px;"><li>1.0E-12_*: corresponds to EPS_DEFAULT = 1.0E-12</li><li style="margin-top: 6px;">1.0E-11_*: corresponds to EPS_DEFAULT = 1.0E-11</li><li style="margin-top: 6px;">1.0E-13_*: corresponds to EPS_DEFAULT = 1.0E-13</li></ul><p style="margin: 16px 0px 0px; color: rgb(15, 17, 21); font-family: quote-cjk-patch, Inter, system-ui, -apple-system, BlinkMacSystemFont, "Segoe UI", Roboto, Oxygen, Ubuntu, Cantarell, "Open Sans", "Helvetica Neue", sans-serif; font-size: 16px;">Thank you for your attention and for all your work on CP2K. I look forward to your feedback. -- 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 <a href="mailto:cp2k+unsubscribe@googlegroups.com">cp2k+unsubscribe@googlegroups.com</a>. To view this discussion visit <a href="https://groups.google.com/d/msgid/cp2k/eb7e9782-6af4-43c7-a538-8205e3148953n%40googlegroups.com?utm_medium=email&utm_source=footer">https://groups.google.com/d/msgid/cp2k/eb7e9782-6af4-43c7-a538-8205e3148953n%40googlegroups.com</a>.