[CP2K-user] [CP2K:22379] Re: Error in BS calculations with HSE06 functional: required libint was not linked with CP2K

[Frederick Stein]

Hi Weiyi,
Something seems off. Have you run both calculations with exactly the same 
executable? Can you show both output files? This kind of behavior (runs 
smoothly without restart file and fails with missing libraries with the 
given error message with restart file) cannot happen because CP2K needs to 
call Libint in both cases and both code required for this behavior paths 
exclude each other for the same executable. It must have been two different 
executables (conditional compilation).
I have just tried with a current development version to restart a HF 
calculation (tests/QS/regtest-kp-hfx-ri-2/diamond_gapw_tc.inp) from the 
corresponding PBE calculation and was successful. Can you try that?
Best,
Frederick

Megaa M schrieb am Donnerstag, 6. August 2026 um 07:51:51 UTC+2:

> Hi Frederick,
>
> It seems that the admin team has done the regression test during the 
> installation of the package. They excuted:
> make ARCH=Linux-x86-64-gnu-nci VERSION=psmp test TESTOPTS+=\"--mpiranks 4 
> --ompthreads 1 --maxtasks 4 --timeout 900\" make 
> ARCH=Linux-x86-64-gnu-nci VERSION=psmp test TESTOPTS+=\"--mpiranks 2 
> --ompthreads 1 --maxtasks 4 --timeout 900\"
>
> Just wondering that do you have any advise for that?
>
> Many thanks !
>
> Cheers,
> Weiyi
>
> 在2026年8月5日星期三 UTC+10 19:22:49<Frederick Stein> 写道：
>
>> 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 
>>>
>>

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