Hello Suman, If you want to calculate charge transfer you have to do your calculation twice and then calculate the difference of charges for the two calculations. You can use the diferente charge scheme implemented in SIESTA such as Voroni, Hirsfeld or Muliken (or all at the same time). Take a look in the manual for the wright keywords.
Regards, On 14 Aug, 2014 6:50 AM, "Suman Chowdhury" <[email protected]> wrote: > Dear siesta user, > How I can estimate the charge transfer from atom to atom from SIESTA? > > -- > > > > *Junior research fellow Dept. of Physics, University of Calcutta Kolkata- > 700009, West Bengal, India.* > * Ph no-+91-9830512232 <%2B91-9830512232>* > >
