[CP2K-user] [CP2K:21276] SCF Convergence in High Impact Energy QM/MM Collisions

[Nicholas Laws]

Hi CP2K Community,

I hope this message finds you well. I am attempting to model a high energy 
collision of a fast incident neutral (EMI-BF4), which is composed of a 
cation (EMI+) and an anion (BF4-), and an Au surface using combined QM and 
MM methods. The EMI-BF4 ion pair is modeled quantum mechanically and the Au 
surface is modeled classically. The incident EMI-BF4 moves at 80 eV and 
collides with the Au surface of dimensions 20 Å by 20 Å by 5 Å. The EMI-BF4 
is set 20 Å away from the Au surface. In my setup, I use the PBE0 
functional, the TZV2P-MOLOPT-PBE0-GTH basis set, and the corresponding 
GTH-PBE0 potentials. I am encountering persistent SCF convergence failures 
at the moment of collision with the Au surface. I was curious if there are 
any gaps in my current QM/MM framework that may cause this lack of SCF 
convergence?

I have attached the relevant input files and truncated output logs for your 
review. Thank you again for your valuable advice, and I look forward to any 
insights the CP2K community might have.

All my best,
Nick

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