Dear All,<br><br>thank you for your comments.<br><br>cheers,<br><br>Gianluca<br><br><div class="gmail_quote">On Tue, Jun 22, 2010 at 2:37 AM, lfhuang <span dir="ltr"><<a href="mailto:lfhuang@theory.issp.ac.cn">lfhuang@theory.issp.ac.cn</a>></span> wrote:<br>
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<div>Dear G. Giovannetti:
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The small numerical difference between the two methods by you is reasonable and allowable because:
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(1) The Lowdin population analysis is used in PWSCF;
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(2) There may be some effect from the hybridization of orbitals. (Partial DOS maybe helpful.)
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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).
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Best Wishes
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Yours Sincerely
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L. F. Huang
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L.F.Huang(黄良锋) DFT and phonon physics
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Add: Research Laboratory for Computational Materials Sciences,
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