Is it possible to calculate the in-plane and out-of-plane phonon DOS of a double-wall carbon nanotube (DWCNT) using GULP, as shown below? Please suggest some resources so that I can easily calculate it. I am new to GULP. Thank you in advance for your help.
The short answer is that you’ll have to some coding yourself to do this. Obviously GULP will output the eigenvectors for all modes which contains the direction of vibration. Because you are dealing with a system where the difference between in plane and out of plane is in circular coordinates, you can’t just take the xy vs z projections (which you could for a graphene sheet), which means the projection has to allow for the local frame of each atom. The alternative is that you can probably look at the modes and if the coupling is weak then you can assign each one to be in plane or out of plane.
