Dear all, I want to generate pseudopotential for Metal-oxide surface such as ZnO, MgO. As we know in ZnO, MgO, metal valent state is +2, so when we generate the pseudopotential, what should we do ? minus 2 electrons? or use all the electrons? for example, Mg 1s2 2s2 2p6 3s2 should be changed to 1s2 2s2 2p6? If not, what should we take care of ? Fen
- [SIESTA-L] pseudopotential for Metal-oxide surface. Fen Hong
