Optimizing the periodic structure of an excited state encounters a reported error Segmentation fault - invalid memory reference

[Zac Smith]

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

[Jürg Hutter]

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: cp...@googlegroups.com <cp...@googlegroups.com> on behalf of Zac Smith <qingxi...@gmail.com>
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

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[Zac Smith]

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.