[Wien] msr1a: charged or uncharged supercell?

[Laurence Marks]

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 <yhattori17 at 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
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20151210/2271814d/attachment.html>