[CP2K-user] [CP2K:22368] Re: Error in BS calculations with HSE06 functional: required libint was not linked with CP2K

[Frederick Stein]

Dear Weiyi,
I am not quite sure. Officially, CP2K supported Libint version 2.6.0 at 
that time. It is also not clear why the calculation should fail with 
restart file but not without because the libint wrapper should be called in 
both cases. Have you or your admin team the regression test suite after 
compilation?
Best,
Frederick

Megaa M schrieb am Mittwoch, 5. August 2026 um 09:21:06 UTC+2:

> Dear Community,
>
> I'm trying to calculate the band structure of a cubic bulk material using 
> the HSE06 hybrid functional with CP2K 2025.2.
>
> With relaxed structure, I first performed a PBE energy calculation with 
> k-point sampling and obtained a wavefunction file named ENERGY-PBE.kp. I 
> then attempted to use this file as the initial wavefunction guess for the 
> HSE06 calculation.
>
> However, when the HSE06 calculation reads the ENERGY-PBE.kp file and tries 
> to run, CP2K terminates with the following error:
>
> "This CP2K executable has not been linked against the required library 
> libint."
>
> The complete output is attached as cp2k_out.txt.
>
> Interestingly, when I run the same HSE06 calculation without reading the 
> PBE wavefunction file, the calculation starts successfully. However, 
> convergence is much slower and the calculation requires substantially more 
> computational time.
>
> I contacted the staff responsible for the HPC system, but they were unable 
> to determine the cause of the error. They provided details of the installed 
> CP2K and Libint configurations, which are attached as 
> "cp2k_2025.2_libint.txt". Based on the available information, it seems that 
> the hfx related libint appears to absent (Tho the HSE06 calculation without 
> reading PBE.kp file can still run).
>
> Can you please advise whether this problem may be related to the CP2K 
> compilation, the compatibility of the PBE wavefunction file with the HSE06 
> calculation, or a particular input setting? Is there anything wrong during 
> the installation? Did they miss some files that were supposed to be 
> downloaded? If yes, is there any way for them to get the files?
>
> Much appreciate for any guidance on this.
>
> Kind regards,
> Weiyi 
>

-- 
You received this message because you are subscribed to the Google Groups "cp2k" group.
To unsubscribe from this group and stop receiving emails from it, send an email to cp2k+unsubscribe at googlegroups.com.
To view this discussion visit https://groups.google.com/d/msgid/cp2k/a4efebd6-ef1e-4af7-9e2c-51afaba94efdn%40googlegroups.com.
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <https://lists.cp2k.org/archives/cp2k-user/attachments/20260805/d5ad2b22/attachment.htm>