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 >
