You minimize for the ground state (initial state), and then would invoke the Born–Oppenheimer approximation
On Thu, Dec 10, 2015 at 2:30 PM, Yocefu Hattori <yhattor...@gmail.com> wrote: > Dear Wien2k users, > > I'm working in a charged supercell and I want to obtain its optical > properties. Should I minimize internal parameters before or after charging > the material? > > Thanks, > > Yocefu H. > -- Professor Laurence Marks Department of Materials Science and Engineering Northwestern University www.numis.northwestern.edu Corrosion in 4D: MURI4D.numis.northwestern.edu Co-Editor, Acta Cryst A "Research is to see what everybody else has seen, and to think what nobody else has thought" Albert Szent-Gyorgi
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