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(???) DFT and phonon physics > ====================================================================== > Add: Research Laboratory for Computational Materials Sciences, > Instutue of Solid State Physics,the Chinese Academy of Sciences, > P.O.Box 1129, Hefei 230031, P.R.China > Tel: 86-551-5591464-328(office) > Fax: 86-551-5591434 > Web: http://theory.issp.ac.cn> (website of our theory group) > <http://theory.issp.ac.cn>http://www.issp.ac.cn> (website of our > institute) > ====================================================================== > <http://www.issp.ac.cn> > > _______________________________________________ > Pw_forum mailing list > Pw_forum at pwscf.org > http://www.democritos.it/mailman/listinfo/pw_forum > > -------------- next part -------------- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20100624/750559f4/attachment.htm
