> Dear all, > In order to compare two different system, I tried to shift the Fermi-level > to zero. > For example, the 2p orbital of O2 and O2-, the fermi level is -5.9199 and > 3.0895 eV separately. > I shift the 2p of O2 by 5.9199 eV and O2- by -3.0895 eV. > But it seems not so good because the difference is a little large I think, > the whole 2p orbital is shifted two the > higher energy by 2 eV (too large). I paste the picture here > I will be very appreciate if any one can give me some tips about this. > Thank you very much. > Best wishes > Gao Min
Dear Gao Min: what are you doing? What you want to compare? What worries you, exactly? What do you expect? That people look at your figures and make sense out of them? Usually it doesn't work this way. If you want a reasonable answer, ask a meaningful question... Best regards Andrei Postnikov
