Dear all

I want to run MD simulation for a solution-mineral system to see the interaction on the interface between the solution and the mineral layer. I built the the solution box as a confined layer with Amouphous Cell.

But I have troubles to meet the convergence criteria when I'm doing geometry optimization for the mineral layer. I tried two different ways, I tried to cleave the surface first then relax the surface (by fixing the bulk atoms), and tried to optimize the mineral layer first then cleave the surface, in both case, the geometry optimization "successfully completed" with warnings:

"WARNING No progress. Optimization with current method stopped."

"WARNING Convergence criteria are not satisfied."

I attached the convergence figure and the job completed window

I used Forcite, CLAYFF, assigned forcefield type, and tried different way to run the geometry optimization, but I failed.

Any suggestion would be appreciated.

Thank you.

Jingjing Bu