<html><head></head><body><div style="color:#000; background-color:#fff; font-family:times new roman, new york, times, serif;font-size:16px"><div dir="ltr" id="yui_3_16_0_1_1450805914177_6005"><span id="yui_3_16_0_1_1450805914177_6004">I think that RKmax (case.in1) is one of the important computational parameters in an accurate describing of the electronic structure of graphene. I think that RKmax equal to 8.0 leads to a better band structure result for graphene.</span></div><div dir="ltr" id="yui_3_16_0_1_1450805914177_6007"><span><br></span></div><div dir="ltr" id="yui_3_16_0_1_1450805914177_6105"><span id="yui_3_16_0_1_1450805914177_6104">All the best</span></div><br> <div class="qtdSeparateBR" id="yui_3_16_0_1_1450805914177_6106"><br><br></div><div class="yahoo_quoted" id="yui_3_16_0_1_1450805914177_6113" style="display: block;"> <div style="font-family: times new roman, new york, times, serif; font-size: 16px;" id="yui_3_16_0_1_1450805914177_6112"> <div style="font-family: HelveticaNeue, Helvetica Neue, Helvetica, Arial, Lucida Grande, sans-serif; font-size: 16px;" id="yui_3_16_0_1_1450805914177_6111"> <div dir="ltr" id="yui_3_16_0_1_1450805914177_6110"> <font size="2" face="Arial" id="yui_3_16_0_1_1450805914177_6109"> <hr size="1"> <b id="yui_3_16_0_1_1450805914177_6108"><span style="font-weight:bold;" id="yui_3_16_0_1_1450805914177_6107">From:</span></b> "Islam, Md F" <islamm@uta.edu><br> <b><span style="font-weight: bold;">To:</span></b> A Mailing list for WIEN2k users <wien@zeus.theochem.tuwien.ac.at> <br> <b id="yui_3_16_0_1_1450805914177_6115"><span style="font-weight: bold;" id="yui_3_16_0_1_1450805914177_6114">Sent:</span></b> Tuesday, December 22, 2015 7:21 PM<br> <b id="yui_3_16_0_1_1450805914177_6117"><span style="font-weight: bold;" id="yui_3_16_0_1_1450805914177_6116">Subject:</span></b> [Wien] Graphene bandstructure<br> </font> </div> <div class="y_msg_container" id="yui_3_16_0_1_1450805914177_6118"><br>Hi,<br clear="none"><br clear="none"> I am trying to do a bandstructure calculation of graphene to check if I can<br clear="none">reproduce results discussed in literature (I am using a unit cell of 2 atoms). <br clear="none">With spin-orbit coupling, there should be a gap of the order of few micro-eV<br clear="none">and without spin-orbit, there should not be any gap at Dirac point. But I am <br clear="none">getting a gap of meV even without spin-orbit. I tried both GGA and LDA with <br clear="none">very dense mesh but the gap does not close. So I am wondering if anyone <br clear="none">have any suggestion about how to do it in Wien2k.<br clear="none"><br clear="none"><br clear="none">Thanks,<br clear="none">Fhokrul<div class="yqt5890487225" id="yqtfd18434"><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><br clear="none"></div><br><br></div> </div> </div> </div></div></body></html>