[Pw_forum] Rs: the charge of the individual atom

[mohnish pandey]

Dear Fang !
                      Browse the link below.
http://www.democritos.it/pipermail/pw_forum/2010-May/016847.html

2010/6/8 Weyl Fang <fwshuchao111 at gmail.com>

>  Dear all,
>
> I am working on TiO2 with the QE-4.1.2. I am a beginner to use QE. Recently
> I want to know the charge of the individual atom in the system. Can I get
> the charge value like mulliken charge? If I can, How can i get the value?
>
> Any suggestion would be helpful. Thanks!
>
> With regards
>
> Weyl FANG
> Graduate student in Chemical Engineering
> State Key Laboratory of Materials-oriented Chemical Engineering
> College of Chemistry and Chemical Engineering
> Nanjing University of Technology, 210009, Nanjing, Jiangsu, China
> Email: weylfang at gmail.com
> Office: Room A705, Technical Innovation Building, Xinmofan Road 5#,
> Nanjing, Jiangsu, China
>
>
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>


-- 
Regards,
MOHNISH,
-----------------------------------------------------------------
Mohnish Pandey
Y6927262,4th Year dual degree student,
Department of Chemical Engineering,
IIT KANPUR, UP, INDIA
+919235721300
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