Thank you for your reply. While the cell_opt calculation job cannot optimize the excited state structure, I found out today that the geo_opt job can optimize the excited state structure to help with future research. Looking forward to the new version of CP2K.<div style="cursor: pointer; outline: none; padding: 10px 0px; width: 22px; margin: 2px 0px 0px; color: rgb(34, 34, 34); font-family: Arial, Helvetica, sans-serif; font-size: small;"> </div> <div class="gmail_quote"><div dir="auto" class="gmail_attr">On Monday, April 29, 2024 at 3:54:31 AM UTC-4 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;">Hi Unfortunately, stress tensor calculations are not available for excited states. We will add a check and abort the calculation with a warning in future versions. Thank you for reporting. 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 Zac Smith <<a href data-email-masked rel="nofollow">qingxi...@gmail.com</a>> Sent: Sunday, April 28, 2024 11:47 PM To: cp2k Subject: [CP2K:20137] Optimizing the periodic structure of an excited state encounters a reported error Segmentation fault - invalid memory reference Dear CP2K Community. I am running the optimized excited state job for periodic black phosphorus system, I got this error, Program received signal SIGSEGV: Segmentation fault - invalid memory reference. Do you have any suggestions for modification, please? I have run some optimized excited state jobs for isolated systems before, and the jobs were completed smoothly, so I have a doubt, can CP2K version 2024 run optimized excited state jobs for periodic systems?(I attach input and output files of periodic BP system for your reference). Best regards, Zac -- 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/fb4ef07c-f9f8-430f-a736-392c1e428f57n%40googlegroups.com" target="_blank" rel="nofollow" data-saferedirecturl="https://www.google.com/url?hl=en&q=https://groups.google.com/d/msgid/cp2k/fb4ef07c-f9f8-430f-a736-392c1e428f57n%2540googlegroups.com&source=gmail&ust=1714530570016000&usg=AOvVaw3EuR-knvu-0CEhMYV7NpkV">https://groups.google.com/d/msgid/cp2k/fb4ef07c-f9f8-430f-a736-392c1e428f57n%40googlegroups.com</a><<a href="https://groups.google.com/d/msgid/cp2k/fb4ef07c-f9f8-430f-a736-392c1e428f57n%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/fb4ef07c-f9f8-430f-a736-392c1e428f57n%2540googlegroups.com?utm_medium%3Demail%26utm_source%3Dfooter&source=gmail&ust=1714530570016000&usg=AOvVaw04EGBfrNoYONc8CZW2CGjm">https://groups.google.com/d/msgid/cp2k/fb4ef07c-f9f8-430f-a736-392c1e428f57n%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/e6e067b1-a399-461e-9f18-bedd2da3b37bn%40googlegroups.com?utm_medium=email&utm_source=footer">https://groups.google.com/d/msgid/cp2k/e6e067b1-a399-461e-9f18-bedd2da3b37bn%40googlegroups.com</a>.