Hi everybody: I'm carrying out spin polarized calculations of H-terminated zigzag graphene ribbons. If the calculations are done with GGA-PBE, I obtain an absolute spin polarization of carbons on the edges of 0.26. With the same input, but LDA-CA, I obtain 0.16. I'm calculation magnetization of a single atom by integrating PDOS_up-PDOS_down up to Fermi energy. Is there any good reason for that difference?
[]s, Roberto -- "If I have seen farther than others it is because of a myopia surgery."
