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<div>Dear W. Fang:
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You can run the excutable "projwfc.x" to get the charge of an individual atom. Note: it is not the Mulliken population analysis, but the Lowdin population analysis. The former takes accounts the overlaps between orbitals, while the latter not and a spilling factor is used to judge the contribution of the omitting term. Despite this difference, these two population analyses can both precisely tell the physics behind in vast cases.
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You can read the INPUT file for the "projwfc.x" and the text on the head of projwfc.f90 for details.
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Best Wishes!
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Yours Sincerely
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L. F. Huang
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</FONT><FONT color=#444444>> Weyl Fang wrote:
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</FONT><FONT color=#444444>> I want to know the charge of the individual atom in the system. Can I get the charge value like mulliken charge?
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>If I can, How can i get the value?
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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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Instutue of Solid State Physics,the Chinese Academy of Sciences,
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P.O.Box 1129, Hefei 230031, P.R.China
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Tel: 86-551-5591464-328(office)
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Fax: 86-551-5591434
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Web: <A href=http://theory.issp.ac.cn target=_blank>http://theory.issp.ac.cn</A</FONT><FONT color=#444444>> (website of our theory group)
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<A href=http://www.issp.ac.cn target=_blank>http://www.issp.ac.cn</A</FONT><FONT color=#444444>> (website of our institute)
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