[Pw_forum] occupancies of density matrix in LDA+U vs output polarization in Lowdin Charges

[Gianluca Giovannetti]

Dear All,

thank you for your comments.

cheers,

Gianluca

On Tue, Jun 22, 2010 at 2:37 AM, lfhuang <lfhuang at theory.issp.ac.cn> wrote:

>  Dear G. Giovannetti:
> The small numerical difference between the two methods by you is reasonable
> and allowable because:
> (1) The Lowdin population analysis is used in PWSCF;
> (2) There may be some effect from the hybridization of orbitals. (Partial
> DOS maybe helpful.)
>
> In my opinion, the difference is so small that it can be deemed that the
> magnetic moment is localized at the Fe site (as you think).
>
> Best Wishes
>
> Yours Sincerely
> L. F. Huang
>
> ------
> ======================================================================
> L.F.Huang(黄良锋) DFT and phonon physics
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