Dear all, Now, I have relaxed a structure. After calculation fininshed, there was a dictionary named prefix.save createde by pw.x. I think the Mulliken Charges of atoms in the system were stored in it. Could you tell me how to extract the Mulliken Charges information from it? using pp.x?
best wishes, vega Vega Lew PH.D Candidate 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 _________________________________________________________________ Discover the new Windows Vista http://search.msn.com/results.aspx?q=windows+vista&mkt=en-US&form=QBRE -------------- next part -------------- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20080716/ea025df2/attachment.htm
