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

[lfhuang]

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(黄良锋) 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,
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http://www.issp.ac.cn    (website of our institute)
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