I should have been more specific. Let's say I simulate one hydrogen atom that has 1 electron in its valence. A non-spin-polarized calculation runs successfully. I have read that the "extra" odd electron can be treated as having half of its regular spin value in the spin up state and another half in the spin down state. I suppose this is what siesta must do. Chris
2010/9/13 leila <[email protected]> > Dear Akbar, > > > > Set SpinPolarized to be true in the input file. The total energy is > calculated on both spin_up and _down electrons density, as we finally > obtained in *.RHO file. > > If my opinion is not correct, I am glad if you point it out. > > > > Best wishes > > Yours sincerely, > > Leila > > *发件人:* akbar jahangiri [mailto:[email protected]] > *发送时间:* 2010年9月14日 11:39 > *收件人:* [email protected] > *主题:* Re: 答复: [SIESTA-L] odd number of electrons and not spin-polarized > > > > Dear Leila > > How to add spin in our calculation(when it is not spin polarised)? what do > you mean by that? > > Best regards > Akbar > > 2010/9/14 leila <[email protected]> > > Dear Chris, > > I just give my opinion. > > Just add spin in your calculation, if the electrons do not contribute to > the magnetic moment, the additive component to the Hamilton only influences > the absolute energy but not the relative energy. > > > > Best wishes! > > Yours sincerely, > > Leila > > *发件人:* Christopher Rowan [mailto:[email protected]] > *发送时间:* 2010年9月14日 6:23 > *收件人:* [email protected] > *主题:* [SIESTA-L] odd number of electrons and not spin-polarized > > > > Hello, > I'm wondering how SIESTA deals with a system that is not spin-polarized and > yet has an odd number of electrons? > Can anyone clarify? > Chris > > >
