[CP2K-user] [CP2K:16323] SCF cycle energy going crazy in QM/MM cal with hybrids

[Kushagra Agrawal]

Hi Fabian

Thanks for your response. I tried your suggestions, but that did not help 
me. My SCF cycle energies are still going haywire. Any other thoughts?

Regards
Kush

On Tuesday, November 30, 2021 at 7:56:12 PM UTC+5:30 fabia... at gmail.com 
wrote:

> Hi Kush,
>
> Your eps values are probably not tight enough, try lowering them:
>
>      EPS_DEFAULT 1.0E-10 ->     EPS_DEFAULT 1.0E-12
>      EPS_PGF_ORB 1.0E-03 ->      EPS_PGF_ORB 1.0E-06 or lower (this 
> probably even triggers a warning in your output!)
>
>      EPS_SCHWARZ 1.0E-6 -> EPS_SCHWARZ 1.0E-7 or lower
>
> Also MAX_SCF for the inner scf loop should not be larger than 30:
>
> MAX_SCF 300 -> MAX_SCF 30
>
> Cheers,
>
> Fabian
> On 30.11.2021 13:24, Kushagra Agrawal wrote:
>
> Hi
> I am trying to run a DFT calculation for the QM part of a QM/MM region 
> with hybrid functional PBE0.
> When I run it, the energy of SCF gives random value for each iteration 
> instead of systematically going down as expected. Naturally, the system 
> also does not converge after long cycles. can someone point to what could 
> be wrong in my file. I am attaching my input file here for reference.
> Regards
> Kush
>
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