Since Siesta is a code using periodic boundary conditions any atomic coordinate translated by a lattice vector is an equivalent system. You can easily try this yourself by calculating two different structures with one of them having a single atom displaced by a lattice vector.
Den ons. 6. feb. 2019 kl. 22.13 skrev Bibhas Manna <mannabib...@gmail.com>: > 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 > > > -- Kind regards Nick
