Minimizing Multiple times in a simulation


I have a small cell of iron and have added one H atom to the middle of this slab. Once created I minimize the structure, equilibrate it at my temperature, and then run a stress strain curve to a total of 2% strain.

When I look at the pressure vs strain values I see a very linear trend with a slope that appears to make sense.

However, in OVITO when I view the structure about half way through the hydrogen is shooting out to the outer edge of the box. I assume this is due to energy in the system?

Would a way to avoid this be to add more minimization steps through the strain process (say every .5% strain?).



No idea. Why don’t you try it. You can also vary the strain rate.