<html><head></head><body><div style="color:#000; background-color:#fff; font-family:bookman old style, new york, times, serif;font-size:16px"><div id="yui_3_16_0_1_1450713947686_6593"><span id="yui_3_16_0_1_1450713947686_6696">Thanks a lot Dr. Elias Assmann and Mr. Kadda Amara for your valuable suggestions. I am running the calculations to fix the problem. </span></div><div id="yui_3_16_0_1_1450713947686_6593"><span><br></span></div><div id="yui_3_16_0_1_1450713947686_6593"><span id="yui_3_16_0_1_1450713947686_7147">Best Regards,,,</span></div><div></div><div id="yui_3_16_0_1_1450713947686_6637"> </div><div class="signature" id="yui_3_16_0_1_1450713947686_6600"><div id="yiv1573301060yui_3_16_0_1_1415526123601_19545" dir="ltr"><font color="#9d1811" size="3"> </font></div></div> <div class="qtdSeparateBR"><br><br></div><div class="yahoo_quoted" style="display: block;"> <div style="font-family: bookman old style, new york, times, serif; font-size: 16px;"> <div style="font-family: HelveticaNeue, Helvetica Neue, Helvetica, Arial, Lucida Grande, Sans-Serif; font-size: 16px;"> <div dir="ltr"><font size="2" face="Arial"> On Friday, 18 December 2015, 17:07, Elias Assmann <elias.assmann@gmail.com> wrote:<br></font></div> <br><br> <div class="y_msg_container">On 12/18/2015 08:27 AM, Adam Bakheet wrote:<div class="yqt1213347410" id="yqtfd82087"><br clear="none">> I am running a bandstructure calculations on doped Cax(PO4)y compound.<br clear="none">> After x spaghetti I got a distorted bandstructure plot. I checked the<br clear="none">> case.spaghetti_ene, and the last two columns of some bands appeared<br clear="none">> merged together.<br clear="none">> Please how can fix this problem? Your help is appreciated.</div><br clear="none"><br clear="none">That sounds like the energy numbers got “too large” for the Fortran<br clear="none">format they are printed with (or rather, so large that they only just<br clear="none">fit into the format). On my installation, a line from<br clear="none">case.spaghetti_ene looks like this:<br clear="none"><br clear="none"> 0.41296 0.41296 0.41296 0.00000 -48.30905<br clear="none"><br clear="none">So apparently you have three-digit negative energies (or even four-digit<br clear="none">positive ones!). If this is correct, some suggestions:<br clear="none"><br clear="none">1. Do you really want those large energies? Otherwise, just change the<br clear="none">energy range.<br clear="none"><br clear="none">2. Change the format in the spaghetti source to include a space between<br clear="none">the fields.<br clear="none"><br clear="none">3. Parse the file in a way so as to account for the fixed format, e.g.<br clear="none">using a standard Unix tool (see ‘man cut’):<br clear="none"><br clear="none"> cut --output-delimiter=\ -c 1-40,41- case.spaghetti_ene<br clear="none"><br clear="none">4. Dirty hack: Run spaghetti in Rydberg mode instead of eV.<br clear="none"><br clear="none"><br clear="none"> Elias<br clear="none"><br clear="none"><br clear="none">-- <br clear="none">Elias Assmann<br clear="none">Institute of Theoretical and Computational Physics<br clear="none">TU Graz ⟨<a shape="rect" href="https://itp.tugraz.at/%E2%9F%A9" target="_blank">https://itp.tugraz.at/⟩</a><div class="yqt1213347410" id="yqtfd04596"><br clear="none"><br clear="none"></div><br><div class="yqt1213347410" id="yqtfd32060">_______________________________________________<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>