Dear Axel,
Thanks for reply, I’ve attached my input file and I’m using metal units. In the base paper I’m simulating they used time step of 5fs-1fs, but I’m losing atoms when I used it. Do I have any other option instead of changing time step to solve atoms lost error.
what about the initial geometry? maybe that’s the issue; did you visualize the initial configuration?
what about the initial geometry? maybe that’s the issue; did you visualize the initial configuration?
