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 <>

> 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
Corrosion in 4D:
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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