[CP2K-user] [CP2K:19736] Segmentation fault: Linear scaling SCF (LS_SCF) and linear response properties

[Johannes Stöckelmaier]

Dear Professor Hutter!

Thank you for answering my question! This was very helpful for me to safe 
time.

You write that the combination of GAPW and LS_SCF methods is not valid but 
it seems that the cp2k software produces some results with these settings. 
There is no segmentation fault or abort when for example calculating 
energies (RUN_TYPE ENERGY). 

Thank you again and I would like to pass on best greetings in the name of 
the Oostenbrink group from Vienna to you.

Best regards,
Johannes


torsdag den 4. januar 2024 kl. 10.40.12 UTC+1 skrev Jürg Hutter:

> Hi
>
> Unfortunately, many options are not compatible with LS_SCF (calculates
> the density matrix only, no orbitals).
> The linear response options are not possible and also GAPW is not
> available. GAPW is needed in your case if you want to use an all
> electron setup (POTENTIAL ALL).
>
> regards
> JH
>
> ________________________________________
> From: cp... at googlegroups.com <cp... at googlegroups.com> on behalf of 
> Johannes Stöckelmaier <j.stoec... at gmail.com>
> Sent: Tuesday, January 2, 2024 1:32 AM
> To: cp2k
> Subject: [CP2K:19688] Segmentation fault: Linear scaling SCF (LS_SCF) and 
> linear response properties
>
> 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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