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

[gbliu]

OK. However, no progress now.

Best
Liu

于 2011/7/12 1:02, Tao Sun 写道:
> Thank you for the clarification Gui-Bin.
>
> Have you made any new progress on understanding the puzzle?  Correct
> band structure, completely wrong wave functions?  Hard to believe...
> If you understand more why this happens, please let me know.
>
> Best wishes.
>
> Tao
>
> On Mon, Jul 11, 2011 at 10:43 AM, gbliu<goodluck_1982 at 163.com>  wrote:
>> 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