Hi, Hong, One of the most desirable properties of a Pseudopotential, I think, is transferability. Gain confidence as you test the pseudopotential in different systems. You can use the pseudopotential generated with reference of pure metal Mg in MgO. Be confident and consistent at this point.
Haibo On Fri, Apr 23, 2010 at 4:03 PM, Fen Hong <[email protected]> wrote: > Haibo, > Thank you very much. > Actually, I want to know. Whether the pseudopotential made for the Mg > surface can be used for the MgO surface? Or else, we should generate > another one for the MgO？ Because we should consider the electron transfer > from Mg to O on the MgO surface. > So for the Mg surface I use the 3s2 as valence. while for the MgO, I am > wondering we should change it to Mg2+, 3s0, because usually we think the O > will get 2 electrons from Mg. > I donot know what should we take care of ? >> >> > >
