I am new to lammps and I am not sure if the queries regarding the input script is addressed here. I am trying to create a sigma5 boundary for Cu-bicrystal. There is an example of sigma5 boundary in Al-bicrystal in the tutorial.
I changed the lattice parameter and the potential only in the tutorial so that I can create similar
boundary in Cu. I could not get the correct GB energy which is supposed to be around 925 mJ/m^2. I am getting very very high GB energy (4600 mJ/m^2) for Cu-bicrystal.
Could you please suggest anything regarding this.