[CP2K-user] [CP2K:22056] Re: How to perform hybrid functional calculations for large systems using the pob-TZVP-rev2 basis set?

[yis...@163.com]

Thank you for your suggestion. After increasing EPS_PGF_ORB to 1E-6, the 
calculation proceeded smoothly.

在2026年1月22日星期四 UTC+8 17:23:28<Augustin Bussy> 写道：

> Hi Yisichi,
> Your calculation is most likely not stuck, but proceeding. Hybrid DFT in 
> the condensed phase can be very expensive, even when using ADMM and 
> non-diffuse basis sets like pob-DZVP-rev2. Given an optimized input file, 
> the only solution is to used more resources.
>
> That being said, your input in not perfect. In particular, you are using 
> and *extremely tight* value for EPS_PGF_ORB. The default value if 1E-5, 
> and particularly accurate calculations can used 1E-6. I recommend you to 
> change it. The MIN_PAIR_LIST_RADIUS option that you commented out is a much 
> more efficient solution to the "Kohn Sham matrix occupancy warning": use 
> this instead. For performance, make sure to also optimize the MAX_MEMORY 
> keyword to the specifications of your computer. See the "Hartree−Fock and 
> Hybrid Density Functional Theory" section of our latest paper (
> https://pubs.acs.org/doi/full/10.1021/acs.jpcb.5c05851) to understand the 
> meaning of these keywords.
>
> Best,
> Augustin
>
> On Wednesday, 21 January 2026 at 17:41:23 UTC+1 yis... at 163.com wrote:
>
>> To the CP2K Development Team,
>>
>> Hello,
>>
>> I am a beginner in DFT calculations and am currently learning to use CP2K 
>> for calculations with the PBE0 hybrid functional. My research involves a 
>> Mo-doped NiFe-LDH system. I have constructed a 6×8×3 supercell containing a 
>> total of 720 atoms. Given the significant presence of Ni, Fe, and O in the 
>> system, when using the GTH pseudopotential with the DZVP-MOLOPT-SR basis 
>> set, convergence was only achieved with very high values of CUTOFF and 
>> REL_CUTOFF. Therefore, I intend to use the GAPW method to reduce 
>> computational cost and improve accuracy.
>>
>> Currently, I am employing the pob-TZVP-rev2 basis set for all-electron 
>> calculations, along with pob-DZVP-rev2 as the ADMM basis set to accelerate 
>> the hybrid functional calculation. During the calculation, I first 
>> performed a pure functional calculation using the pob-TZVP-rev2 basis set. 
>> Then, I used the wavefunction generated from this calculation as the 
>> initial guess for the hybrid functional calculation. Unfortunately, the 
>> hybrid functional calculation does not seem to proceed—after running 
>> continuously for 4 hours, the calculation remains stuck at the interface 
>> shown in the attached image and does not appear to enter the 
>> self-consistent iteration process.
>>
>> The supercomputer I am using is equipped with Intel Xeon Platinum 
>> Processors (3rd Gen, 64 cores) and 256 GB of memory. I would like to ask 
>> the developers for their insight into the following:
>>
>>    1. 
>>    
>>    What might be causing this issue?
>>    2. 
>>    
>>    How should hybrid functional calculations be conducted for such a 
>>    system?
>>    3. 
>>    
>>    Could you recommend a more suitable basis set for this system?
>>    
>> For your reference, I have attached the input and output files from my 
>> CP2K calculation at the end of this email.
>>
>> Thank you for your attention and assistance.
>>
>> Best regards,
>>
>> yisichi
>>
>> [image: 微信图片_20260122004005_251_55.png]
>>
>

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