<div dir="ltr">why not LDA+U?<div><br></div><div><a name="lda_plus_u" style="color:rgb(0,0,0);font-family:arial,helvetica,sans-serif;font-size:medium;background-color:rgb(255,235,198)"><table width="100%" style="border:2px solid rgb(181,181,0);margin-bottom:10px;table-layout:auto;background-color:rgb(255,255,255)">
<tbody><tr><th align="left" valign="top" width="20%" style="background-color:rgb(255,255,153);padding:2px 2px 2px 10px">lda_plus_u</th><td style="vertical-align:top;background-color:rgb(255,255,195);padding:2px 2px 2px 5px">
LOGICAL</td></tr><tr><td style="text-align:right;vertical-align:top;background-color:rgb(255,255,195);padding:2px 10px"><i>Default:</i></td><td style="vertical-align:top;background-color:rgb(255,243,217);padding:2px 2px 2px 5px">
.FALSE.</td></tr><tr><td style="text-align:right;vertical-align:top;background-color:rgb(255,255,195);padding:2px 10px"><i>Status:</i></td><td style="vertical-align:top;background-color:rgb(255,243,217);padding:2px 2px 2px 5px">
DFT+U (formerly known as LDA+U) currently works only for a few selected elements. Modify PW/set_hubbard_l.f90 and PW/tabd.f90 if you plan to use DFT+U with an element that is not configured there.</td></tr></tbody></table>
</a></div><div class="gmail_extra"><br><br><div class="gmail_quote">2013/10/12 Halima Zaari <span dir="ltr"><<a href="mailto:halimazaari@gmail.com" target="_blank">halimazaari@gmail.com</a>></span><br><blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex">
<div dir="ltr"><br><span lang="en">Deal QE Users<br><span>I tried to</span> <span>make a calculation of</span> <span>GaN</span> <span>on the espresso code,</span> <span>it gives me a</span> <span>gap</span> value  <span>of</span> <span>0.59</span> <span>eV</span> <span>while</span>  <span>Eg</span> <span>(Exp)=</span> <span>3.4</span> <span>eV</span> <span>is</span> <span>there</span> any <span> method</span> <span>to approximate</span> <span>to the</span> <span>experimental</span> one.?<span></span></span></div>

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Yue-Wen FANG, PhD candidate<br><div><a href="http://clpm.ecnu.edu.cn/" style="font-family:arial,sans-serif;font-size:14px;background-color:rgb(255,255,255)" target="_blank">Key Laboratory of Polar Materials and Devices, Ministry of Education</a><br style="color:rgb(34,34,34);font-family:arial,sans-serif;font-size:14px;background-color:rgb(255,255,255)">
<div style="color:rgb(34,34,34);font-family:arial,sans-serif;font-size:14px;background-color:rgb(255,255,255)"><a href="http://www.ecnu.edu.cn/english/" target="_blank">East China Normal University</a> </div></div><div><br>
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