Typically the hole (+1) gets delocalized between A and B molecules because of the self interaction error of DFT. If you are lucky, then it might get localized either on A or on B. You can find out where the hole gets localized by plotting the charge density difference between the neutral and the charged system.
Prasenjit On 23 February 2013 21:06, Mahmoud Payami Shabestari <mpayami at aeoi.org.ir>wrote: > Dear QE Developers and Users, > > I have constructed a supercell containing two molecules "A" and "B" well > separated by, say, 15 Bohrs distance. Now I give a total charge +1 for the > cell. How the code decides to assign the charge +1 to molecule "A" or "B"? > Any comments is highly appreciated. > > Best regards, > Mahmoud Payami > > > Condensed Matter Section > Physics Group, AEOI, Tehran-Iran > > Email: mpayami at aeoi.org.ir > Phone: +98 (0) 21 82064393 > Fax: +98 (0) 21 88221105 > --------------------------------------------- > > _______________________________________________ > Pw_forum mailing list > Pw_forum at pwscf.org > http://pwscf.org/mailman/listinfo/pw_forum > -- PRASENJIT GHOSH, IISER Pune, First floor, Central Tower, Sai Trinity Building Garware Circle, Sutarwadi, Pashan Pune, Maharashtra 411021, India Phone: +91 (20) 2590 8203 Fax: +91 (20) 2589 9790 -------------- next part -------------- An HTML attachment was scrubbed... URL: http://pwscf.org/pipermail/pw_forum/attachments/20130225/bbe82e5b/attachment.html
