Dear Tan Shi the charge associated to a moving ion is a result rather than an input for a first-principles calculation. What you can control is - total number of electrons in the box (see netcharge) - kind of pseudopotentials (how many valence electrons per atom) - Initial state. But then, the charge around the ion is determined by solving the problem
best Emilio > On Sep 15, 2019, at 5:36 AM, Tan Shi <[email protected]> wrote: > > Dear all, > > I am relatively new to SIESTA code. If I use SIESTA to simulate > high-energy ion interaction with matter, will the code consider the effective > charge of the ion? Through the ion interaction process, will the ion charge > be always be neutral? Thank you! > > Sincerely, > > Tan Shi > > -- > > Graduate Student > > Department of Nuclear Engineering and Radiological Sciences > > University of Michigan -- Emilio Artacho Theory of Condensed Matter, Department of Physics Cavendish Laboratory, University of Cambridge J J Thomson Avenue, Cambridge CB3 0HE, UK +44 1223 337461; http://www.tcm.phy.cam.ac.uk/profiles/ea245/ <http://www.tcm.phy.cam.ac.uk/profiles/ea245/>
