Dear SIESTA users, I am using SIESTA (4.1-b3) code for the relaxation of graphene-metal oxide interface structure. It has been seen that after few 'vc-relaxation' steps, some atoms of the structure come outside the unit cell. Now, as I am continuing with the further simulation steps, it seems to me that these outside atoms may not get proper boundary/periodic conditions and results in a wrong converged *distorted structure*.
Now I am bit confused as I don't know whether final relaxed structure is correct or not. I am very new to the SIESTA code. Could you please help me to clear my doubt? I am looking forward to hearing from you. Thanking you. With regards, Bibhas
