In your output: Mulliken: Atomic and Orbital Populations: lines 488 - 525 Hirshfeld Net Atomic Populations: lines 1065 - 1082
[]'s, Camps On Wed, Sep 7, 2016 at 11:19 PM, Barnali Bhattacharya < barnalidgbh...@gmail.com> wrote: > Dear Camps, Максим Арсентьев > <https://plus.google.com/u/0/111599362303617914010?prsrc=4> > > Thank you for quick reply. Actually I am interested in net charge of > individual atom by using siesta.could you please help me? > > On Thu, Sep 8, 2016 at 6:44 AM, I. Camps <ica...@gmail.com> wrote: > >> 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 >>> >>> >>> >>> >>> >>> >>> >> >
