Dear Kostya, Thanks very much. "naivebamboo" is the nickname for my mail and my actual name is "Baoling". I once used the charge produced by Mulliken analysis but could not get satisfying structure. I learned that Wien2k provides Bader analysis. So I will try bader analysis.
Thanks for your suggestion. Baoling >From: Konstantin Kudin <konstantin_kudin at yahoo.com> >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 07:03:24 -0800 (PST) > > By the way, is "naivebamboo" an actual name, or, at least, a nickname >? :-) > > Anyways, back to the topic, since there is some value in answering >questions that might be of interest to others. > > QE can do Lowdin charges, which is another approximate way to do the >charge partitioning. > > There is an interesting option not currently implemented known as >"Bader Analysis" , so feel free to implement it if you find it might >help : > >http://theory.cm.utexas.edu/bader/ > > From the description of what this program needs, it might be >relatively easy to work with. > > Kostya > > >Quote from the above link: >"Many years ago, Richard Bader from McMaster University, developed an >intuitive way of dividing molecules into atoms. His definition of an >atom is based purely on the electronic charge density. Bader uses what >are called zero flux surfaces to divide atoms. A zero flux surface is a >2-D surface on which the charge density is a minimum perpendicular to >the surface. Typically in molecular systems, the charge density reaches >a minimum between atoms and this is a natural place to separate atoms >from each other. > >Besides being an intuitive scheme for visualizing atoms in molecules, >Bader's definition is often useful for charge analysis. For example, >the charge enclosed within the Bader volume is a good approximation to >the total electronic charge of an atom. The charge distribution can be >used to determine multipole moments of interacting atoms or molecules. >Bader's analysis has also been used to define the hardness of atoms, >which can be used to quantify the cost of removing charge from an >atom." > > > > > >--- naivebamboo Huang <naivebamboo at hotmail.com> wrote: > > > Dear pwscf users, > > I am trying to get effective atomic charges of Bi2Te3 and > > apply > > them in my molecular dynamics simulation. Does any one know how to > > get this? > > I recognize that the definition of partial charge is arbitrary since > > the > > boundary of electron density is not distinct. I would like to know > > which > > kinds of partial charge can be obtained in PWSCF except Born charge. > > I was > > told that the charges derived from effective electrostatic potential > > (ESP) > > might be the most appropriate for MD calculation. I don't if I could > > get the > > effective electrostatic potential since ESP normally is obtained in > > Wan der > > Waals regimes, which may be not applicable for crystals. > > Any help will be greatly appreciated. > > > > Thanks very much > > > > Baoling Huang > > > > _________________________________________________________________ > > Laugh, share and connect with Windows Live Messenger > > >http://clk.atdmt.com/MSN/go/msnnkwme0020000001msn/direct/01/?href=http://imagine-msn.com/messenger/launch80/default.aspx?locale=en-us&source=hmtagline > > > > _______________________________________________ > > Pw_forum mailing list > > Pw_forum at pwscf.org > > http://www.democritos.it/mailman/listinfo/pw_forum > > > > > > >____________________________________________________________________________________ >8:00? 8:25? 8:40? Find a flick in no time >with the Yahoo! Search movie showtime shortcut. >http://tools.search.yahoo.com/shortcuts/#news >_______________________________________________ >Pw_forum mailing list >Pw_forum at pwscf.org >http://www.democritos.it/mailman/listinfo/pw_forum _________________________________________________________________ Turn searches into helpful donations. Make your search count. http://click4thecause.live.com/search/charity/default.aspx?source=hmemtagline_donation&FORM=WLMTAG
