Hi.
I am trying to extract the plot such as stress vs strain, radius change vs strain, and energy vs strain for a nanotube that is strained in z (length) direction. I combined the python codes found in the forum and the code in the tutorial which is attached. As you see the nanotube is under 1.0 (no strain), 1.01 (1 percent strain), and 1.02 (2 percent strain). I was wondering how I can save/print the total energy of each strained structure after optimization and plot it against strain?
Furthermore, I would like to save/print the radius change (final radius-initial/initial) of the 3 strained structures versus strain in order to find the poison ratio.
Can someone please help me modify the code?
One last question, what is the correct command for finding the distance between two atoms (for example carbon #5 and carbon #10).