On Tue, Jul 31, 2012 at 9:37 PM, Gulcin Kucukdalyan <gkucukdalyan at gmail.com> wrote: > Hi All, > > I want to calculate Hirshfeld on each carbon and lithium for > graphene-lithium system to be able to analyze the charge transfer from > lithium to graphene.
wouldn't it be better to postprocess the electron density directly? e.g. to compute density differences? all methods to collect charge density on atomic sites suffer from making some assumptions about how to partition the density, which indeed goes against on of the very principles of quantum mechanics (that you cannot "label" electrons). cheers, axel. > > Can someone please explain to me how can i do it by using quantum-espresso? > > Thanks, > > Gulcin > > _______________________________________________ > Pw_forum mailing list > Pw_forum at pwscf.org > http://www.democritos.it/mailman/listinfo/pw_forum > -- Dr. Axel Kohlmeyer akohlmey at gmail.com http://goo.gl/1wk0 International Centre for Theoretical Physics, Trieste. Italy.