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

[gbliu]

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

于 2011/7/11 0:36, Tao Sun 写道:
> Hi Guibin,
>
> As far as I understand, the imaginary part of epsilon is closely
> related to the joint density of the states of the valence and
> conduction band electrons.  If LAPW and pseudo really give the same
> band structure, they should give the same jdos, even the actual wave
> functions are different.
>
> It is a bit unthinkable to me that the previous pseudopotential can
> give the correct band structure, while its jdos is so off the mark.
> Something must be wrong.  Have you compared the DOS calculated  by
> LAPW and pseudo, or a dispersion along a less symmetric direction?
> Are they really the same?
>
> These questions may not really help you much... I am just curious.
>
> Best wishes.
>
> Tao
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