<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_1509585220570_7971"><span>Dear Professor Pieper,</span></div><div id="yui_3_16_0_ym19_1_1509585220570_7971"><span><br></span></div><div id="yui_3_16_0_ym19_1_1509585220570_7971"><span id="yui_3_16_0_ym19_1_1509585220570_8074">Thank you very much for your answer and clarification, and detailed answer.</span></div><div id="yui_3_16_0_ym19_1_1509585220570_7971"><span><br></span></div><div id="yui_3_16_0_ym19_1_1509585220570_7971"><span id="yui_3_16_0_ym19_1_1509585220570_8129">Do you mean the total numbers of electrons is NE printed in file.in2?</span></div><div id="yui_3_16_0_ym19_1_1509585220570_7971"><span><br></span></div><div id="yui_3_16_0_ym19_1_1509585220570_7971"><span>Thank you for your answer.</span></div><div id="yui_3_16_0_ym19_1_1509585220570_7971"><span><br></span></div><div id="yui_3_16_0_ym19_1_1509585220570_7971">Halim Said</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 Mercredi 1 novembre 2017 22h26, pieper <pieper@ifp.tuwien.ac.at> a écrit :<br></font></div> <br><br> <div class="y_msg_container"><div dir="ltr">You want to know the overall electron concentration? Why use Wien2k for <br clear="none">that one?<br clear="none"><br clear="none">If your unit cell is spanned by crystallografic basis vectors a,b,c then <br clear="none">the volume is V=a*(b x c).<br clear="none"><br clear="none">If your unit cell contains n_i atoms of elements nuclear charge Z_i the <br clear="none">total number of electrons is N=sum_i(n_i*Z_i).<br clear="none"><br clear="none">The concentration is c=N/V.<br clear="none"><br clear="none">And yes, volume V as well as total number of electrons N are printed in <br clear="none">Wien2k's result file ...<br clear="none"><br clear="none"><br clear="none">---<br clear="none">Dr. Martin Pieper<br clear="none">Karl-Franzens University<br clear="none">Institute of Physics<br clear="none">Universitätsplatz 5<br clear="none">A-8010 Graz<br clear="none">Austria<br clear="none">Tel.: +43-(0)316-380-8564<br clear="none"><br clear="none"><div class="yqt6892117354" id="yqtfd48892"><br clear="none">Am 01.11.2017 05:19, schrieb halim said:<br clear="none">> Dear Wien2k users community,<br clear="none">> <br clear="none">> I would like to ask you if we can get the results of total number of<br clear="none">> concentration of the system from wien2k code<br clear="none">> <br clear="none">> Looking forward your answer.<br clear="none">> <br clear="none">> Halim Said</div><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:<br clear="none">> <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">_______________________________________________<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="yqt6892117354" id="yqtfd67617"><br clear="none"></div></div><br><br></div> </div> </div> </div></div></body></html>