[CP2K-user] [CP2K:22383] Re: Error in BS calculations with HSE06 functional: required libint was not linked with CP2K

[Frederick Stein]

Dear Megaa,
This bug is known and was fixed in version 2026.1. So I recommend you to 
switch to version 2026.1 or 2026.2. If this is not possible, try a 
different number of MPI ranks or a different value for EPS_DEFAULT 
(see https://groups.google.com/g/cp2k/c/y_tap__2q4M/m/3LBtjlWdEQAJ?utm_medium=email&utm_source=footer).
Best,
Frederick

Megaa M schrieb am Montag, 10. August 2026 um 05:48:32 UTC+2:

> Hi Frederick
>
> Thank you for the advice.
> I tried to run the regtest as you suggested, it runs successfully. I 
> checked my input scripts and I guess the error showed up was because I used 
> different basis sets in the PBE and HSE06 input scipts.
>
> Then I changed the basis set used in the PBE calculation, make it aligns 
> with the HSE06 script. However, at this time it gave me errors like 
> "CPASSERT failed". I've uploaded the log files in the attachment. Please 
> have a look.
>
> Just wondering that do you have any idea about this error?
>
> I reckon this happened was probably because I added the auxiliary basis 
> set ADMM in the HSE06 basis set. So I deleted the ADMM basis set and then 
> it returned some errors like "AUX_FIT basis set is not defined." I guess 
> to do this calculation, the ADMM basis set is compulsory. 
>
> Please let me know how you feel.
>
> Cheers,
> Weiyi
> 在2026年8月7日星期五 UTC+10 23:01:18<Frederick Stein> 写道：
>
>> 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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