[CP2K-user] [CP2K:22052] How to perform hybrid functional calculations for large systems using the pob-TZVP-rev2 basis set?

[yis...@163.com]

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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