<div>Hi,</div><div> </div>Thank you so much for your answer and the explanation! <div>Best wishes</div><div>Nathalie Smith</div><div class="gmail_quote"><div dir="auto" class="gmail_attr">Jürg Hutter schrieb am Mittwoch, 21. Februar 2024 um 17:17:01 UTC+1: </div><blockquote class="gmail_quote" style="margin: 0 0 0 0.8ex; border-left: 1px solid rgb(204, 204, 204); padding-left: 1ex;">Hi atomic energies are not uniquely defined in QM calculations. They are not real observables and are usually not considered. However, there is a simple atomic energy decomposition available in CP2K that works for QM systems using Mulliken populations and some other CP2K specific assumptions for the energy decomposition. You can get it with FORCE_EVAL / PROPERTIES / ATOMIC ENERGY .TRUE. No warenty that the numbers are of any real use. 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 Nathalie Smith <<a href data-email-masked rel="nofollow">nathali...@gmail.com</a>> Sent: Wednesday, February 21, 2024 4:46 PM To: cp2k Subject: [CP2K:19943] Re: Energies of the atoms of my system Hi, thank you so much for your reply! I tested to set the input section like this: &MOTION &MD &PRINT &ENERGY FILENAME energy.dat &EACH MD 1 &END EACH &END ENERGY &END PRINT [...] &END MD &END MOTION The output I got was a regular .ener-file with the system energies, not the energies of each atom. If anyone has an idea how I can get the energies of each atom in my simulation - or if someone knows whether this option is simply not implemented in CP2K - I'd love you to let me know. Best wishes Nathalie Smith Muhammad Saleh schrieb am Mittwoch, 21. Februar 2024 um 15:16:57 UTC+1: Hi.. You may have to check section CP2K_INPUT / MOTION / MD / PRINT / ENERGY, on CP2K documentation, set FILENAME and EACH. Hope it will help Best MuS On Tuesday, February 20, 2024 at 2:26:59 PM UTC+1 Nathalie Smith wrote: Hello everyone, I am trying to run a MD simulation and want to print the energies of each atom, similarly to the force output of MOTION/PRINT/FORCES. Could someone kindly tell me where to find such an option in CP2K? Thanks in advance! Best wishes, Nathalie Smith -- 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/f0e4c7fe-db7d-493c-91e6-25012439177an%40googlegroups.com" target="_blank" rel="nofollow" data-saferedirecturl="https://www.google.com/url?hl=de&q=https://groups.google.com/d/msgid/cp2k/f0e4c7fe-db7d-493c-91e6-25012439177an%2540googlegroups.com&source=gmail&ust=1709123600680000&usg=AOvVaw0oE5iofQnDXIno_1NDb-rb">https://groups.google.com/d/msgid/cp2k/f0e4c7fe-db7d-493c-91e6-25012439177an%40googlegroups.com</a><<a href="https://groups.google.com/d/msgid/cp2k/f0e4c7fe-db7d-493c-91e6-25012439177an%40googlegroups.com?utm_medium=email&utm_source=footer" target="_blank" rel="nofollow" data-saferedirecturl="https://www.google.com/url?hl=de&q=https://groups.google.com/d/msgid/cp2k/f0e4c7fe-db7d-493c-91e6-25012439177an%2540googlegroups.com?utm_medium%3Demail%26utm_source%3Dfooter&source=gmail&ust=1709123600680000&usg=AOvVaw2uZDke_wFdzG5QdX6Krog-">https://groups.google.com/d/msgid/cp2k/f0e4c7fe-db7d-493c-91e6-25012439177an%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/95c01c41-ef9a-40bc-9aeb-7cba42f9b9a7n%40googlegroups.com?utm_medium=email&utm_source=footer">https://groups.google.com/d/msgid/cp2k/95c01c41-ef9a-40bc-9aeb-7cba42f9b9a7n%40googlegroups.com</a>.