[CP2K-user] [CP2K:16319] SCF cycle energy going crazy in QM/MM cal with hybrids

[Fabian Ducry]

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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