[CP2K-user] [CP2K:19688] Segmentation fault: Linear scaling SCF (LS_SCF) and linear response properties

[Johannes Stöckelmaier]

Dear cp2k developers!

Since a few weeks I try to learn how to apply cp2k to investigate 
biomolecules.
One feature that I'm very interested in is linear scaling SCF (LS_SCF).

I try to calculate properties of my system using the RUN_TYPE LINEAR_RESPONSE.method. 
In my minimum (not-)working example attached, cp2k crashes with 
segmentation fault once it attempts to work with the &LINRES block at the 
very end of the *.inp file. Deleting the &LINRES block allows the 
calculation to pass (but then I can't access f.ex. NMR properties). 
Moreover, normal energy and force calculations seem to work.

Should it be possible to use RUN_TYPE LINEAR_RESPONSE, to calculate NMR 
properties, together with linear scaling SCF or is it expected to crash?

I tested the behavior with version 9.1 and 2023.2

I wish you a happy new year! 
Thank you for providing the software to the community!

Johannes

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