Thank you very much! On Mon, Sep 16, 2019 at 4:14 PM Emilio Artacho <[email protected]> wrote:
> 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/ > > > > > > > -- Graduate Student Department of Nuclear Engineering and Radiological Sciences University of Michigan
