We want to run NEB for surface calculation in gulp, but we are not able to define fsvectors and fscell. Is there any key for that? Also, if you have any examples of diffusion at grain boundaries or surfaces, kindly share them.
We want to run NEB for surface calculation in gulp, but we are not able to define fsvectors and fscell. Is there any key for that? Also, if you have any examples of diffusion at grain boundaries or surfaces, kindly share them.