Hi,
i'm finding a problem when minimizing a graphitic substrate (two layers, periodic in x,y,
and with a vacuum in the z direction).
I'm using a LJ potential and the following commands:
Are you saying that in the 1st case, the minimizer
converged with less than 100 evaluations (last param),
but when you change 100 -> 1000 and run the problem
as before, then the minimizer
doesn't stop where it did before, but continues on?
That doesn't seem possible. My recollection is it's
just a one-line test for exceeding the maxeval, so
if it's not exceeded in the 1st case, it won't be exceeded
in the 2nd. And the minimizer will stop for the same
reason in the 2nd case as in the 1st.
Or did you run 2 successive minimizations?
Steve