[CP2K-user] [CP2K:16881] SCF did not convergence in hybrid ADMM

[Martin Konôpka]

Dear Geng Sun,

Perhaps just increase MAX_SCF in the inner SCF loop. 30 looks to be too a
small value. In my calculations I typically use settings like
    &SCF
      SCF_GUESS  RESTART
      EPS_SCF  1.0E-7
      MAX_SCF  200
      &OUTER_SCF
        EPS_SCF  1.0E-7
        MAX_SCF  1
      &END OUTER_SCF
      &OT
        MINIMIZER  DIIS
        PRECONDITIONER  FULL_ALL
        ENERGY_GAP  0.001
      &END OT
   $END SCF

Best wishes
Martin.

po 25. 4. 2022 o 1:41 Geng Sun <sungengdft at outlook.com> napísal(a):

> Dear CP2K users,
>
> I am trying to optimize a FeN4 structure using hybrid functional (HSE06).
>
> I started with a converged wavefunction from PBE functional, but I can not
> the SCF fully converged in the subsequent HSE06.
>
>
>
> Attached is my input file and the output.
>
>
> Thank you very much for your suggestions,
> Best Wishes,
> Geng
>
>
>
>
>
> Sent from Mail <https://go.microsoft.com/fwlink/?LinkId=550986> for
> Windows
>
>
>
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