[Pw_forum] What's wrong in my calculation of epsilon of fcc Au?

[Tao Sun]

Hi Gui-Bin,

Here is reference calculation of the dielectric functions of Au
online, http://www.mri.psu.edu/conferences/WIEN/ProgramFiles/2009-06-WIEN2k-Optics-Sofo.pdf.

The reported jdos differ completely from all of your jdos, while the
final dielectric functions seem to be similar to yours. Maybe it is
due to a different definition?

Best wishes.

Tao

Postdoc,  CEMS. UMN.

On Mon, Jul 11, 2011 at 4:36 AM, gbliu <goodluck_1982 at 163.com> wrote:
> Hi Tao,
>
> Attachments are the jdos for the three cases.
> But I'm not aware of how to analyze them.
> And it's strange that the two cases of pwscf are similar, but differ in
> magnitude far from the wien2k result. However, their shape are similar.
> What information can you get from the jdos's?
>
> Best regards,
> Liu Gui-Bin
>