I would like to know if there is a keyword or an option on GULP that outputs the stress during the simulation, no just of the final geometry. I am running a molecular dynamics simulation and want to output the stress during production. However, the available keywords, such as stress_out, only output the stress tensor of the final geometry.
Thank you in advance.
There isn’t formally an option to do this at first sight, but with a bit of cunning you can get this. There is an option “output pressure” which will output the pressure tensor during the MD simulation, which of course is essentially the stress tensor.
Thank you very much.