Dear Rajan, How large are the variations of the atoms that deviate from the 2-D plane when relaxed below 0.02 eV/Ang? It could be that these variations are within others have found when relaxing graphene sheets or nanoribbon.
Also, check your Mesh Cutoff value. Do you see a change in the total energy calculation if you increase this value? And make sure other values are converged, such as kgrid and lattice vectors. Best regards, -- Matias Matias Soto C. Ph.D. Program MSNE Department Rice University On Mon, Dec 14, 2015 at 3:22 AM, RAJAN SINGH <[email protected]> wrote: > Dear Siesta Users > > I am trying to relax graphene nanoribbon using siesta, but each time when > it converges it change 2-D structure to 3-D. > > I am attaching my fdf files for reference. > > Please help me with this. > > Thank You > > Regards > Rajan Singh >
