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
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L.F.Huang(???) DFT and phonon physics
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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://www.issp.ac.cn (website of our institute)
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