[Pw_forum] Rs: the charge of the individual atom
fwshuchao111 at gmail.com
Tue Jun 8 12:48:10 CEST 2010
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!
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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