Forces on atoms


#1

Hi, I would like output the forces acting on each atom at the end of a calculation. Is it possible?


#2

Is this a QM computation? If so, it’s called a gradient, and it is going to make your computation more expensive. How much more depends on the method.

If this is not a QM computation, we’re going to need more detail about what you’re doing.


#3

Yes it was the gradient, thanks.


#4

Marked this as solved, then. Let us know if you have any other questions.