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

[gbliu]

Hi Tao,

I've been read this slide. The jdos data give by wien2k have 3 columns: 
the first is energy, the second is labelled as "JDOS", and the third is 
labelled as "JDOS/E^2".
What I plot is the second column, and the figure in the slide uses the 
third column. There are consistent.

Best wishes

Liu Gui-Bin

于 2011/7/11 22:54, Tao Sun 写道:
> 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
>>
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