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

Kushagra Agrawal kushagraagrawal14 at stu.upes.ac.in
Tue Nov 30 12:24:31 UTC 2021

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.

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