Paolo, Thanks. I tried the charges produced by Mulliken analysis and found I couldn't get correct crystal structure. The resulting electrostatic interaction is too strong, comparing with the van der Waals interaction in the structure. So I would try bader analysis.
Baoling >From: Paolo Giannozzi <giannozz at nest.sns.it> >Reply-To: pw_forum at pwscf.org >To: pw_forum at pwscf.org >Subject: Re: [Pw_forum] How to get atomic partial charge for MD >Date: Tue, 13 Feb 2007 16:22:09 +0100 > > >On Feb 13, 2007, at 16:03 , Konstantin Kudin wrote: > >> By the way, is "naivebamboo" an actual name, or, at least, >>a nickname? :-) > >or maybe, just the translation of "Baoling" ? > >> Anyways, back to the topic, since there is some value in answering >>questions that might be of interest to others. > >or in pointing to previous answers, since this is not the first time >this issue is raised: there are some in the archives of pw_forum, >both for Lowdin/Mulliken charges and for Bader analysis. > >Paolo >--- >Paolo Giannozzi, Democritos and University of Udine, Italy > > >_______________________________________________ >Pw_forum mailing list >Pw_forum at pwscf.org >http://www.democritos.it/mailman/listinfo/pw_forum _________________________________________________________________ Invite your Hotmail contacts to join your friends list with Windows Live Spaces http://clk.atdmt.com/MSN/go/msnnkwsp0070000001msn/direct/01/?href=http://spaces.live.com/spacesapi.aspx?wx_action=create&wx_url=/friends.aspx&mkt=en-us
