[CP2K-user] [CP2K:22370] Re: Error in BS calculations with HSE06 functional: required libint was not linked with CP2K

[Megaa M]

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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