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.
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
