Dear users,
I performed spin-polarized and non-spin-polarized calculations on a slab. I
find the spin-polarized slab to have a lower energy than the non-spin-polarized
slab. But the surface energy of the non-spin-polarized slab has a lower surface
energy than the spin-polarized slab.
I was expecting a consistency between the slab total energies and surface
energies, that is, the slab with the lowest energy should have the lowest
surface energy. I must mention the trend is the same irrespective of how the
surface energy was computed (be it the usual way or the linear fit method).
Is my reasoning not correct?
Thanks
