SCF did not convergence in hybrid ADMM

[Geng Sun]

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 for Windows

 

[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 <sunge...@outlook.com> napísal(a):

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[Geng Sun]

Dear Martin,

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

 

Best,

Geng

 

Sent from Mail for Windows

 

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

 

To view this discussion on the web visit https://groups.google.com/d/msgid/cp2k/CAE0%3D32aiuLM%2BoVgYkBGDGZkKchGb5kzDDVH9Vf-LDtPBew0X1A%40mail.gmail.com.