<html><head></head><body><div style="color:#000; background-color:#fff; font-family:times new roman, new york, times, serif;font-size:13px"><div id="yui_3_16_0_ym19_1_1503112316742_2781"><span id="yui_3_16_0_ym19_1_1503112316742_2780">Dear Prof. Tran,</span></div><div id="yui_3_16_0_ym19_1_1503112316742_2781"><span><br></span></div><div id="yui_3_16_0_ym19_1_1503112316742_2781"><span>Hi,</span></div><div id="yui_3_16_0_ym19_1_1503112316742_2781"><span><br></span></div><div id="yui_3_16_0_ym19_1_1503112316742_2781"><span><br></span></div><div id="yui_3_16_0_ym19_1_1503112316742_2781"><span id="yui_3_16_0_ym19_1_1503112316742_2901">Thank you for your answer, I mean withing GGA, mBJ-GGA, and GGA+U, I found the energy gap around 1 eV.</span></div><div id="yui_3_16_0_ym19_1_1503112316742_2781"><span><br></span></div><div id="yui_3_16_0_ym19_1_1503112316742_2781"><span id="yui_3_16_0_ym19_1_1503112316742_2902">In principle the experimental gap is about 2 eV.</span></div><div id="yui_3_16_0_ym19_1_1503112316742_2781"><span><br></span></div><div id="yui_3_16_0_ym19_1_1503112316742_2781"><span>Where is the problem?</span></div><div id="yui_3_16_0_ym19_1_1503112316742_2781"><span><br></span></div><div id="yui_3_16_0_ym19_1_1503112316742_2781"><span>Thank you for your help.</span></div><div id="yui_3_16_0_ym19_1_1503112316742_2781"><span><br></span></div><div id="yui_3_16_0_ym19_1_1503112316742_2781"><span>Yours sincerely,</span></div><div id="yui_3_16_0_ym19_1_1503112316742_2781"><span><br></span></div><div id="yui_3_16_0_ym19_1_1503112316742_2781"><span>Halim Said</span></div><div id="yui_3_16_0_ym19_1_1503112316742_2781"><span><br></span></div><div id="yui_3_16_0_ym19_1_1503112316742_2781"><span>I a</span></div> <div class="qtdSeparateBR"><br><br></div><div class="yahoo_quoted" style="display: block;"> <div style="font-family: times new roman, new york, times, serif; font-size: 13px;"> <div style="font-family: HelveticaNeue, Helvetica Neue, Helvetica, Arial, Lucida Grande, sans-serif; font-size: 16px;"> <div dir="ltr"><font size="2" face="Arial"> Le Vendredi 18 août 2017 23h29, "tran@theochem.tuwien.ac.at" <tran@theochem.tuwien.ac.at> a écrit :<br></font></div> <br><br> <div class="y_msg_container"><div dir="ltr">Hi,<br clear="none"><br clear="none">What do you mean by 1 eV? Does it mean that all<br clear="none">gaps are at exactly 1.0 eV or in a range like 0.5-1.5 eV?<br clear="none"><br clear="none">You can compare your results with those in these two articles:<br clear="none"><a shape="rect" href="https://publik.tuwien.ac.at/files/PubDat_197400.pdf" target="_blank">https://publik.tuwien.ac.at/files/PubDat_197400.pdf</a><br clear="none"><a shape="rect" href="https://publik.tuwien.ac.at/files/PubDat_197196.pdf" target="_blank">https://publik.tuwien.ac.at/files/PubDat_197196.pdf</a><br clear="none"><br clear="none">Cu2O is a special case for which mBJ and GGA+U are not really<br clear="none">better than GGA.<br clear="none"><br clear="none">FT<br clear="none"><br clear="none">On Friday 2017-08-18 21:42, halim said wrote:<br clear="none"><br clear="none">>Date: Fri, 18 Aug 2017 21:42:24<br clear="none">>From: halim said <<a shape="rect" ymailto="mailto:halim_said04@yahoo.fr" href="mailto:halim_said04@yahoo.fr">halim_said04@yahoo.fr</a>><br clear="none">>Reply-To: A Mailing list for WIEN2k users <<a shape="rect" ymailto="mailto:wien@zeus.theochem.tuwien.ac.at" href="mailto:wien@zeus.theochem.tuwien.ac.at">wien@zeus.theochem.tuwien.ac.at</a>><br clear="none">>To: "<a shape="rect" ymailto="mailto:wien@zeus.theochem.tuwien.ac.at" href="mailto:wien@zeus.theochem.tuwien.ac.at">wien@zeus.theochem.tuwien.ac.at</a>" <<a shape="rect" ymailto="mailto:wien@zeus.theochem.tuwien.ac.at" href="mailto:wien@zeus.theochem.tuwien.ac.at">wien@zeus.theochem.tuwien.ac.at</a>><br clear="none">>Subject: [Wien] problem of energy gap within mBJ<div class="yqt8474273657" id="yqtfd06810"><br clear="none">><br clear="none">>Dear Professor Peter Blaha, Tran and Wien2k users,<br clear="none">><br clear="none">>I have computed the energy gap for Cu2O by using GGA, mBJ, and GGA+U, I got same energy gap of 1 eV.<br clear="none">>In principle by using mBJ, the energy gap should be increased close to expermimental value around 2 eV.<br clear="none">>Why mBJ is giving same value as GGA and it is not improved? even I tried GGA+U and the same problem and no thing was changed for all approximations.<br clear="none">><br clear="none">>I would be thankful for your suggestion and answer to solve the problem.<br clear="none">><br clear="none">>Sincerely yours,<br clear="none">><br clear="none">>Halim Said</div><br clear="none">><br clear="none">><br clear="none">_______________________________________________<br clear="none">Wien mailing list<br clear="none"><a shape="rect" ymailto="mailto:Wien@zeus.theochem.tuwien.ac.at" href="mailto:Wien@zeus.theochem.tuwien.ac.at">Wien@zeus.theochem.tuwien.ac.at</a><br clear="none"><a shape="rect" href="http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien" target="_blank">http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien</a><br clear="none">SEARCH the MAILING-LIST at: <a shape="rect" href="http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html" target="_blank">http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html</a><div class="yqt8474273657" id="yqtfd17978"><br clear="none"></div></div><br><br></div> </div> </div> </div></div></body></html>