Forces on atoms


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


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.


Yes it was the gradient, thanks.


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

closed #5

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