Hello, Are not there the charges for each individual atom in your output?
The atomic charge is a quantity very difficult to define. There are various methods (Mulliken, Hirsfield, Bader, etc.). The worse (very basis set dependent) is Mulliken. []'s, Camps On Wed, Sep 7, 2016 at 2:01 PM, Barnali Bhattacharya < barnalidgbh...@gmail.com> wrote: > Dear Sir/Madam > > I am a siesta user and trying to calculate net charge of individual atom > of bilayer graphene system. From the output I am getting Hirshfeld Net > Atomic Populations as well as Mulliken charge. > > Could you please guide me to get the net charge of individual atom? Any > help will be thankfully acknowledged. > > Here I am attaching the input and output file for details information. > > Thanking you. > > > Sincerely > > Barnali Bhattacharya > > PH.D student > > Assam University > > > > > > >
