ISMEAR problem in the case of slab model of metal oxide.
Posted: Mon Nov 15, 2010 4:12 am
In the case of the metal oxide which has large band gap, I'm usually using ISMEAR=0 and SIGMA=0.05 eV. However, in the case of slab model of the same metal oxide, there usually exists partially occupied states near the Fermi level. In these cases, which ISMEAR should I use?