[Wien] problem in calculating optical properties by mbj-gga

[alpa dashora]

Dear Mr. Verma,

There is no attachment in the mail.

In the mentioned paper, we have used the Scissor's correction for the
computation of optical properties to overcome the problem of low band gap
in DFT.

I think, you have not incorporated the Scissor's correction in optical
properties, so you didn't get the low energy peaks in epsilon2. Include
Scissor's correction as mentioned in UG.

This will solve your problem.

With regards,




On Fri, Apr 26, 2013 at 12:06 AM, AJAY SINGH VERMA <ajay_phy at hotmail.com>wrote:

> Dear users,
> I had used the mbj gga to find the electronic and optical properties of
> CuGaSe2 as discussed in
>
> International Journal of Sustainable Energy, 2013
> Vol. 32, No. 1, 18–26, http://dx.doi.org/10.1080/14786451.2011.591493
>
> For CuGaSe2
> they have given 3 peaks in epsilon 2
> 1.9(2.0)
> 3.1 (3.2)
> 4.9 (5.0)  but the peaks obtained by the method i used are different .
> why it is so???
> i had attached the files and pdf files
> i had followed the following steps using w2web (plzz suggest if any
> modification is needed)
>
> x lapw2 -fermi
> edit case.inop (is some modification required here??? as i leave it
> unchanged)
> xoptic
> edit case.injoint( this need any change or not..as it is a semiconductor
> , i leave it unchanged)
> xjoint
> edit case.inkram(i changed the gama brodening to 0, all left unchanged
> in  the file)
> then
> xkram
> thanks in advance
>
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-- 
Alpa Dashora
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