[CP2K-user] [CP2K:16885] SCF did not convergence in hybrid ADMM

[Geng Sun]

Dear Martin,
Thank you very much, indeed it converges with large max_scf.

Best,
Geng

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________________________________
From: cp2k at googlegroups.com <cp2k at googlegroups.com> on behalf of Martin Konôpka <konopka2010 at gmail.com>
Sent: Monday, April 25, 2022 4:57:06 PM
To: cp2k at googlegroups.com <cp2k at googlegroups.com>
Subject: Re: [CP2K:16881] SCF did not convergence in hybrid ADMM

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<mailto: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





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