[Wien] Interesting effect of RLO's with Spin Orbit

Most likely, you ran into approximate linear dependency and got ghostbands in the occupied regions, so that EF dropped into the valence bands. It does not make sense to add RLOs for O-p Am 21.04.2011 13:30, schrieb David Tompsett: Dear All, I have been performing calculations with GGA+U

[Wien] Interesting effect of RLO's with Spin Orbit

Dear All, I have been performing calculations with GGA+U with spin-orbit on an Fe and oxygen based material. I have noticed an unusual effect when using RLO's ( the relativistic local orbitals) for the oxygen p-states. I applied the +U orbital potential only to the Fe ion and then applied