[CP2K-user] [CP2K:22388] Re: Error in BS calculations with HSE06 functional: required libint was not linked with CP2K

[Stein, Dr. Frederick]

Hi Weiyi,
Do you also have a CP2K output file? Just throwing a `CPASSERT failed` is 
not a useful error message (we used it everywhere in the code) and according 
to the stack trace, all cores fail within MKL.
Best,
Frederick

Am Tue, 11 Aug 2026 21:17:48 -0700 (PDT) schrieb Megaa M 
<chriszwy0022 at gmail.com>:
> Hi Frederick,
> 
> I've switched to cp2k/2026.1 and run the input scripts. Unfortunately, it 
> still returned error like "CPASSERT failed". Then I tried to decrease 
> EPS_DEFAULT from 1.0E-11 to 1.0E-13 as suggested. It can run but terminate 
> at some point. 
> 
>For your reference, I've added the log files in the attachment. Please have 
> a look.
> 
> Just wondering that do you have any advice on this?
> 
> Cheers,
> Weiyi
> 
> 在2026年8月11日星期二 UTC+10 14:07:40<Megaa M> 写道：
> 
>> Hi Frederick,
>>
>> Thank you for the advice. Will try on 2026 version then.
>>
>> Cheers,
>> Weiyi
>>
>> 在2026年8月10日星期一 UTC+10 18:01:26<Frederick Stein> 写道：
>>
>>> 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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Dr. Frederick Stein
Scientific Computing Core
CASUS - Center for Advanced Systems Understanding, Görlitz
Helmholtz-Zentrum Dresden-Rossendorf e.V. (HZDR)

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