Re: [SIESTA-L] Total energy vs. Energy Shift convergence

Dear Roberto, Maybe what you are seeing is the rippling of the energy/forces due to the aliasing (wrap around errors) of the fft. The orbitals (squared) and neutral atom potential are projected into the grid so if you change them this error can introduce noise in the convergence of the total

[SIESTA-L] Total energy vs. Energy Shift convergence

Hi: I've been doing some calculations on graphene ribbons and got interested in knowing how the total energy converges as the energy shift varies. I had an assumption that the smaller the energy shift the lower the total energy, which I confirmed doing such a calculation for small molecules and