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

AJAY SINGH VERMA ajay_phy at hotmail.com
Thu Apr 25 20:36:58 CEST 2013


Dear users, I had used the mbj gga to find the electronic and optical properties of CuGaSe2 as discussed inInternational Journal of Sustainable Energy, 2013Vol. 32, No. 1, 18–26, http://dx.doi.org/10.1080/14786451.2011.591493For CuGaSe2they have given 3 peaks in epsilon 21.9(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 
xkramthanks in advance 		 	   		  
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