Hi,I don't think you can get 17e for not only Lowdin charge but also others. This estimated charge does not follow the sum rule. I believe the "error" comes from the delocolized charge which can not be well estimated or taken in to account.
D. On Fri, Sep 4, 2009 at 9:59 PM, loc duong ding <mambom1902 at yahoo.com> wrote: > Dear QE users, > > I try to analysis the atomic charge. I found that Lowdin charge analysis > can be implemeted by QE. I dod a test with NO2. I get the the result as > following: > > Lowdin Charges: > Atom # 1: total charge = 4.5377, s = 1.2595, p = 3.2782, > spin up = 2.4718, s = 0.7016, p = 1.7701, > spin down = 2.0659, s = 0.5578, p = 1.5081, > polarization = 0.4058, s = 0.1438, p = 0.2620, > Atom # 2: total charge = 6.1075, s = 1.7256, p = 4.3818, > spin up = 3.1926, s = 0.8642, p = 2.3284, > spin down = 2.9149, s = 0.8614, p = 2.0534, > polarization = 0.2777, s = 0.0027, p = 0.2749, > Atom # 3: total charge = 6.1113, s = 1.7254, p = 4.3859, > spin up = 3.1939, s = 0.8641, p = 2.3298, > spin down = 2.9174, s = 0.8613, p = 2.0561, > polarization = 0.2765, s = 0.0028, p = 0.2737, > > The strange thing is that the total charge of all atom is ~16.7 instead of > 17 in NO2 molecules. > > Can you give me some instructions or explanation to fix this problem? > > I great appreciate your help. > > Sincerely, ----------------------------------------------- > Loc Duong Dinh > Ms-Ph.D Student > Sungkyunkwan Advanced Institute of Nanotechnology, > Sungkyunkwan University, > Suwon, 440-746, Korea > Email: mambom1902 at yahoo.com, ddloc at skku.edu > > > > _______________________________________________ > Pw_forum mailing list > Pw_forum at pwscf.org > http://www.democritos.it/mailman/listinfo/pw_forum > -- -------------------------------------------------- Duy Le PhD Student Department of Physics University of Central Florida. -------------- next part -------------- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20090904/48e51ed7/attachment.htm
