<div dir="ltr">Hi,<div><br></div><div>You might want to increase the emax in <a href="http://case.int">case.int</a> file.</div><div><br></div><div>Hope this helps.</div><div><br></div><div><br></div><div><br></div></div><div class="gmail_extra"><br><div class="gmail_quote">On Fri, Sep 29, 2017 at 10:34 PM, delamora <span dir="ltr"><<a href="mailto:delamora@unam.mx" target="_blank">delamora@unam.mx</a>></span> wrote:<br><blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex">




<div dir="ltr">
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<div id="m_-2744305504424213711divtagdefaultwrapper" style="font-size:12pt;color:rgb(0,0,0);font-family:Calibri,Helvetica,sans-serif,"EmojiFont","Apple Color Emoji","Segoe UI Emoji",NotoColorEmoji,"Segoe UI Symbol","Android Emoji",EmojiSymbols" dir="ltr">
<font size="2"><span style="font-family:Calibri,Helvetica,sans-serif;font-size:12pt">I calculated
</span></font><span style="font-family:Calibri,Helvetica,sans-serif;font-size:12pt">ZnO in the Zinc blende structure</span></div>
<div style="font-size:12pt;color:rgb(0,0,0);font-family:Calibri,Helvetica,sans-serif,"EmojiFont","Apple Color Emoji","Segoe UI Emoji",NotoColorEmoji,"Segoe UI Symbol","Android Emoji",EmojiSymbols" dir="ltr">
<span style="font-family:Calibri,Helvetica,sans-serif;font-size:12pt">FCC</span></div>
<div style="font-size:12pt;color:rgb(0,0,0);font-family:Calibri,Helvetica,sans-serif,"EmojiFont","Apple Color Emoji","Segoe UI Emoji",NotoColorEmoji,"Segoe UI Symbol","Android Emoji",EmojiSymbols" dir="ltr">
<span style="font-family:Calibri,Helvetica,sans-serif;font-size:12pt">A=B=C=4.6A</span></div>
<div style="font-size:12pt;color:rgb(0,0,0);font-family:Calibri,Helvetica,sans-serif,"EmojiFont","Apple Color Emoji","Segoe UI Emoji",NotoColorEmoji,"Segoe UI Symbol","Android Emoji",EmojiSymbols" dir="ltr">
<span style="font-family:Calibri,Helvetica,sans-serif;font-size:12pt">Zn: 0,0,0</span></div>
<div style="font-size:12pt;color:rgb(0,0,0);font-family:Calibri,Helvetica,sans-serif,"EmojiFont","Apple Color Emoji","Segoe UI Emoji",NotoColorEmoji,"Segoe UI Symbol","Android Emoji",EmojiSymbols" dir="ltr">
<span style="font-family:Calibri,Helvetica,sans-serif;font-size:12pt">O: 1/4,<span style="font-family:Calibri,Helvetica,sans-serif;font-size:12pt">1/4,</span><span style="font-family:Calibri,Helvetica,sans-serif;font-size:12pt">1/4</span><br>
</span></div>
<div style="font-size:12pt;color:rgb(0,0,0);font-family:Calibri,Helvetica,sans-serif,"EmojiFont","Apple Color Emoji","Segoe UI Emoji",NotoColorEmoji,"Segoe UI Symbol","Android Emoji",EmojiSymbols" dir="ltr">
<span style="font-family:Calibri,Helvetica,sans-serif;font-size:12pt">And when I am calculating DOS I get a plot that stops at 3eV which is in the gap</span></div>
<div style="font-size:12pt;color:rgb(0,0,0);font-family:Calibri,Helvetica,sans-serif,"EmojiFont","Apple Color Emoji","Segoe UI Emoji",NotoColorEmoji,"Segoe UI Symbol","Android Emoji",EmojiSymbols" dir="ltr">
<span style="font-family:Calibri,Helvetica,sans-serif;font-size:12pt">In case.in1c I increased the bottom numbers:</span></div>
<div style="font-size:12pt;color:rgb(0,0,0);font-family:Calibri,Helvetica,sans-serif,"EmojiFont","Apple Color Emoji","Segoe UI Emoji",NotoColorEmoji,"Segoe UI Symbol","Android Emoji",EmojiSymbols" dir="ltr">
<span style="font-family:Calibri,Helvetica,sans-serif;font-size:12pt">"de" 1.5 => 15.5</span></div>
<div style="font-size:12pt;color:rgb(0,0,0);font-family:Calibri,Helvetica,sans-serif,"EmojiFont","Apple Color Emoji","Segoe UI Emoji",NotoColorEmoji,"Segoe UI Symbol","Android Emoji",EmojiSymbols" dir="ltr">
<span style="font-family:Calibri,Helvetica,sans-serif;font-size:12pt">"nband" 20 => 30<br>
</span></div>
<div style="font-size:12pt;color:rgb(0,0,0);font-family:Calibri,Helvetica,sans-serif,"EmojiFont","Apple Color Emoji","Segoe UI Emoji",NotoColorEmoji,"Segoe UI Symbol","Android Emoji",EmojiSymbols" dir="ltr">
<span style="font-family:Calibri,Helvetica,sans-serif;font-size:12pt">and I do not see any improvement in the DOS plot</span></div>
<div style="font-size:12pt;color:rgb(0,0,0);font-family:Calibri,Helvetica,sans-serif,"EmojiFont","Apple Color Emoji","Segoe UI Emoji",NotoColorEmoji,"Segoe UI Symbol","Android Emoji",EmojiSymbols" dir="ltr">
<span style="font-family:Calibri,Helvetica,sans-serif;font-size:12pt"><br>
</span></div>
<div style="font-size:12pt;color:rgb(0,0,0);font-family:Calibri,Helvetica,sans-serif,"EmojiFont","Apple Color Emoji","Segoe UI Emoji",NotoColorEmoji,"Segoe UI Symbol","Android Emoji",EmojiSymbols" dir="ltr">
<span style="font-family:Calibri,Helvetica,sans-serif;font-size:12pt">Pablo<br>
</span></div>
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