<div dir="ltr">Dear Mr. Verma,<div><br></div><div style>There is no attachment in the mail.</div><div style><br></div><div style>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. </div>
<div style><br></div><div style>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.</div>
<div style><br></div><div style>This will solve your problem.</div><div style><br></div><div style>With regards,</div><div style><br></div><div style><br></div></div><div class="gmail_extra"><br><br><div class="gmail_quote">
On Fri, Apr 26, 2013 at 12:06 AM, AJAY SINGH VERMA <span dir="ltr"><<a href="mailto:ajay_phy@hotmail.com" target="_blank">ajay_phy@hotmail.com</a>></span> wrote:<br><blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex">
<div><div dir="ltr"><span style="line-height:21px;color:rgb(68,68,68);font-size:15px">Dear users, </span><br style="line-height:21px;color:rgb(68,68,68);font-size:15px"><span style="line-height:21px;color:rgb(68,68,68);font-size:15px">I had used the mbj gga to find the electronic and optical properties of CuGaSe2 as discussed in</span><br style="line-height:21px;color:rgb(68,68,68);font-size:15px">
<br style="line-height:21px;color:rgb(68,68,68);font-size:15px"><span style="line-height:21px;color:rgb(68,68,68);font-size:15px">International Journal of Sustainable Energy, 2013</span><br style="line-height:21px;color:rgb(68,68,68);font-size:15px">
<span style="line-height:21px;color:rgb(68,68,68);font-size:15px">Vol. 32, No. 1, 18–26, <a href="http://dx.doi.org/10.1080/14786451.2011.591493" target="_blank">http://dx.doi.org/10.1080/14786451.2011.591493</a></span><br style="line-height:21px;color:rgb(68,68,68);font-size:15px">
<br style="line-height:21px;color:rgb(68,68,68);font-size:15px"><span style="line-height:21px;color:rgb(68,68,68);font-size:15px">For CuGaSe2</span><br style="line-height:21px;color:rgb(68,68,68);font-size:15px"><span style="line-height:21px;color:rgb(68,68,68);font-size:15px">they have given 3 peaks in epsilon 2</span><br style="line-height:21px;color:rgb(68,68,68);font-size:15px">
<span style="line-height:21px;color:rgb(68,68,68);font-size:15px">1.9(2.0) <br>3.1 (3.2) <br>4.9 (5.0) <font color="#d24726" style="line-height:normal">but the peaks obtained by the method i used are different .</font><br>
why it is so???<br>i had attached the files and pdf files<br>i had followed the following steps using w2web (plzz suggest if any modification is needed)<br><br></span><font color="#5133ab" style="font-size:10pt"><span style="line-height:18px">x lapw2 -fermi <br>
edit case.inop (<font color="#008a17" style="line-height:normal">is some modification required here??? as i leave it unchanged</font>) <br>xoptic <br>edit case.injoint( <font color="#008a17" style="line-height:normal">this need any change or not..as it is a semiconductor , </font></span></font><font color="#008a17" style="font-size:10pt"><span style="line-height:18px">i leave it unchanged</span></font><font color="#5133ab" style="font-size:10pt"><span style="line-height:18px">) <br>
xjoint <br>edit case.inkram(<font color="#008a17" style="line-height:normal">i changed the gama brodening to 0, all left unchanged in the file</font>) <br>then <br>xkram</span></font><font color="#5133ab" style="font-size:10pt"><br style="line-height:18px">
</font><span style="line-height:21px;color:rgb(68,68,68);font-size:15px">thanks in advance</span> </div></div>
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<br></blockquote></div><br><br clear="all"><div><br></div>-- <br>Alpa Dashora
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