[CP2K-user] [CP2K:22384] Re: Error in BS calculations with HSE06 functional: required libint was not linked with CP2K

[Megaa M]

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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