[CP2K-user] [CP2K:22057] 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 replacing the ADMM basis set for 
hydrogen and oxygen elements with admm-1, the calculation ran very smoothly.

在2026年1月22日星期四 UTC+8 17:36:38<Jürg Hutter> 写道：

> Hi
> one more point:
> For the atom types with all-electron basis sets, I would suggest to use 
> ADMM basis sets
> from BASIS_ADMM_ae. The admm-1 or maybe admm-2 are recommended for your 
> case.
>
> regards
> JH
>
> ________________________________________
> From: cp... at googlegroups.com <cp... at googlegroups.com> on behalf of 
> Augustin Bussy <augusti... at gmail.com>
> Sent: Thursday, January 22, 2026 10:23 AM
> To: cp2k
> Subject: [CP2K:22054] Re: How to perform hybrid functional calculations 
> for large systems using the pob-TZVP-rev2 basis set?
>
> 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
>
> [微信图片_20260122004005_251_55.png]
>
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