Hi there, I'm trying to run a DMol3 Dynamics simulation of a (part of a) biomolecule (fibrinogen) on an inorganic surface (LiNbO3). When running the simulation, I keep getting an SCF convergence error. There have been several suggestions made by the output for fixing this:

• Use smearing.
  • I tried doing this, and even with a smearing value of 0.05 Ha, I could not the simulation to converge.
• Increase the SCF tolerance.
  • I increased the tolerance to 0.01, but still got nothing useful.
• Increase the max number of SCF cycles.
  • I increased it to (what I believe is the max) 1000 cycles, but still couldn't get convergence.
• Significantly decrease the size of the biomolecule by deleting portions that were far from the inorganic surface and thus would not play a direct role in the simulation. See this screenshot for a before/after comparison.

The input file and structure I used prior to making any of these changes (other than for the reduction in size) are attached. I'd appreciate any help in resolving this matter.