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
