[CP2K-user] [CP2K:20147] Optimizing the periodic structure of an excited state encounters a reported error Segmentation fault - invalid memory reference

[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.


On Monday, April 29, 2024 at 3:54:31 AM UTC-4 Jürg Hutter wrote:

> 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... at googlegroups.com <cp... at googlegroups.com> on behalf of Zac 
> Smith <qingxi... at 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
>
> 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
>
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