I'm performing a simulation in parallel mode for a pair of spins 3/2.
When I put the field range Range=[0 1000], the lines that appear are in the position 70mT and 150 mT but when I put the field range [0 600], three other lines appears, in the position 10mT 25mT and 110 mT. I already tried to change the number of points collected to perform the simulation, and to change to the comand CenterSweep to define the field, but this situation continues to happen. I would like to know if there's a way to solve this or if it is a bug of EasySpin.
My instinct would be to point to insufficient nPoints or number of orientations(nKnots).
But please post a small sample script that demonstrates your observation.
I agree with Matt, the most common case is where the line width is narrower than the distance between two adjacent field points. In this case, increase the line width, or increase the number of points.
Another possibility is that the automatic transition selection is missing some transitions. To test for that, use Opt.Threshold = 0 and see if all expected lines appear.