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

[Tao Sun]

Hi Gui-Bin,

Thanks!

I am puzzled.  Have you calculated the joint DOS of the three?  If
they are as similar as their DOS, then the only thing left is the wave
functions...  From the imaginary part of the epsilon, I had thought
that the pbe-fhi must have a very different joint DOS comparing to the
other two.

Best wishes.

Tao


On Sun, Jul 10, 2011 at 1:16 PM, gbliu <goodluck_1982 at 163.com> wrote:
> Hi Tao,
>
> I'm clear now that the "plasmon frequency" given by eplilon.x is just
> caculated from the sum rule
> int_0^inf w*Im[epsilon(w)] dw = pi/2 * omeag_p^2
>
> I calculated and compared the DOS, they should be good. See attachments.
> Now that the band structure is ok, the DOS should be ok, I think.
>
> Best regards.
>
> Liu Gui-Bin
>