Hey, thanks for the outlook. Could you also highlight how this is calculated? Basically, what are the deciding parameters in the equation to calculate this observable? Thank you for your time and consideration.<div> Regards, Vibhav Yadav </div><div class="gmail_quote"><div dir="auto" class="gmail_attr">On Tuesday, December 19, 2023 at 11:59:09 AM UTC+1 Jürg Hutter wrote: </div><blockquote class="gmail_quote" style="margin: 0 0 0 0.8ex; border-left: 1px solid rgb(204, 204, 204); padding-left: 1ex;">Hey, this is an output of an atomic calculation. Most likely, part of the initial guess. Confinement means here, that it is not a free atom, but an atom in a parabolic potential. regards JH ________________________________________ From: <a href data-email-masked rel="nofollow">cp...@googlegroups.com</a> <<a href data-email-masked rel="nofollow">cp...@googlegroups.com</a>> on behalf of Vibhav Yadav <<a href data-email-masked rel="nofollow">vibhav...@gmail.com</a>> Sent: Tuesday, December 19, 2023 11:31 AM To: cp2k Subject: [CP2K:19670] Surface relaxation output analysis Energy components [Hartree] Total Energy :: -6.297154058324 Band Energy :: -1.506731793752 Kinetic Energy :: 2.371946636867 Potential Energy :: -8.669100695191 Virial (-V/T) :: 3.654846428856 Core Energy :: -10.073066446336 XC Energy :: -1.458874846191 Coulomb Energy :: 5.234787234204 Total Pseudopotential Energy :: -12.505481243866 Local Pseudopotential Energy :: -13.856217287220 Nonlocal Pseudopotential Energy :: 1.350736043354 Confinement :: 0.604681606623 Hey, I am running a geometry optimization calculation on a system. Could you explain to me how the "Confinement" parameter is calculated, and what it refers to? Thank you for your time and consideration. Regards, Yadav -- 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 data-email-masked rel="nofollow">cp2k+uns...@googlegroups.com</a><mailto:<a href data-email-masked rel="nofollow">cp2k+uns...@googlegroups.com</a>>. To view this discussion on the web visit <a href="https://groups.google.com/d/msgid/cp2k/bc7448bd-9dda-48ac-b4e9-0e8010e1266en%40googlegroups.com" target="_blank" rel="nofollow" data-saferedirecturl="https://www.google.com/url?hl=en&q=https://groups.google.com/d/msgid/cp2k/bc7448bd-9dda-48ac-b4e9-0e8010e1266en%2540googlegroups.com&source=gmail&ust=1703080807358000&usg=AOvVaw1qor9BDfcwzFpH1GRzOQn1">https://groups.google.com/d/msgid/cp2k/bc7448bd-9dda-48ac-b4e9-0e8010e1266en%40googlegroups.com</a><<a href="https://groups.google.com/d/msgid/cp2k/bc7448bd-9dda-48ac-b4e9-0e8010e1266en%40googlegroups.com?utm_medium=email&utm_source=footer" target="_blank" rel="nofollow" data-saferedirecturl="https://www.google.com/url?hl=en&q=https://groups.google.com/d/msgid/cp2k/bc7448bd-9dda-48ac-b4e9-0e8010e1266en%2540googlegroups.com?utm_medium%3Demail%26utm_source%3Dfooter&source=gmail&ust=1703080807359000&usg=AOvVaw0PeRvwdFctKnp2Qagh4pcs">https://groups.google.com/d/msgid/cp2k/bc7448bd-9dda-48ac-b4e9-0e8010e1266en%40googlegroups.com?utm_medium=email&utm_source=footer</a>>. </blockquote></div> -- 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 on the web visit <a href="https://groups.google.com/d/msgid/cp2k/ffea99a3-8b60-4615-94d7-21e7bcdaf382n%40googlegroups.com?utm_medium=email&utm_source=footer">https://groups.google.com/d/msgid/cp2k/ffea99a3-8b60-4615-94d7-21e7bcdaf382n%40googlegroups.com</a>.