[CP2K-user] [CP2K:19626] Optimization of an excited states using truncated hybrid functional for periodic system

[Raphaël Rullan]

Dear Developers and Users,
I would like to perform an excited-states geometry optimization for a 
periodic system using PBE0-TC. Before trying it on my system (which is 
quite big) I tried on benzene and it doesn't seem to work properly. I don't 
know if it's due to an error in my input or an issue in the implementation. 
Please find attach the input I used. When running this, my calculation 
stops after the calculation of the forces and I get this type of error (you 
can find the complete error message attached)   : 

[s92node178:961338:0:961338] Caught signal 11 (Segmentation fault: address 
not mapped to object at address 0x10)

BFD: BFD: DWARF error: section .debug_info is larger than its filesize! 
(0x484a7b vs 0x356260)

DWARF error: section .debug_info is larger than its filesize! (0x484a7b vs 
0x356260)

Program received signal SIGSEGV: Segmentation fault - invalid memory 
reference.


We assumed that it may be a memory issue so we tried to allocate 300Go for 
the calculation but it seems that it doesn't change anything. Do you have 
any idea/clue on what the problem is and how it can be fixed please ?

Thank you very much for your help.

 Best regards.

 Raphael

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