Dear Vardha, Take a look at the SIESTA manual. Section 6.17, page. 88 (SIESTA 4.1-b3 manual) shows you how to implement different calculation charge schemes like Mulliken, Voronoi and Hirshfeld.
[]'s, Camps On Thu, Dec 6, 2018 at 7:00 PM Suvardhan Jonnalagadda < j.su.vard...@gmail.com> wrote: > Dear All, > > I am new to Siesta, and I want to calculate the charge density of a > periodic framework. From this charge density, I want to calculate the > partial charges of the atoms in the framework. Can someone share a sample > input file, and explain how to start with. > > Thanks and best regards, > Vardhan, > Research Scholar, > India >
