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 -------------- next part -------------- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20100608/085fecf7/attachment-0001.htm
