Dear Gao Min, I'm still a novice at siesta but you can find the way siesta determines the fermi level here:
http://www.mail-archive.com/[email protected]/msg04401.html Best regards, Pietro On Thu, Feb 10, 2011 at 4:02 AM, Fen Hong <[email protected]> wrote: > Dear Andrei Postnikov, > Thank you very much. > I want to know why the two figures are so different (I expected them almost > be superposition) after shift the fermi level. > Even 1e is added to O2 molecule, it is not reasonable that the 2p orbitals > of O2, O2- is so different. > How does siesta find the systems fermi level > > > > >
