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

[Megaa M]

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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