<html><head><meta http-equiv="Content-Type" content="text/html charset=utf-8"></head><body style="word-wrap: break-word; -webkit-nbsp-mode: space; -webkit-line-break: after-white-space;" class="">If you try to open PP/src/plotband.f90, you discover that, at the point where bands are written to file:<div class=""><br class=""><div class=""> IF (.NOT.exist_rap) THEN<br class="">!<br class="">! Here the symmetry analysis has not been done. So simply save the bands<br class="">! on output. The odd one from left to right, the even one from right to<br class="">! left.<br class="">!</div><div class="">….. WRITES BANDS IN THE WAY YOU EXPECT</div><div class="">…</div><div class=""> ELSE<br class="">!<br class="">! In this case we write a diffent file for each line and for each<br class="">! representation. Each file contains the bands of that representation.<br class="">! The file is called filename.#line.#rap<br class="">!<br class="">! First determine for each line how many representations are there<br class="">! in each line<br class="">!<br class="">….</div><div class="">filename1=TRIM(filename) // "." // TRIM(int_to_char(lines))</div><div class="">….</div><div class="">DO irap=1, nrap(ilines)<br class="">!<br class="">! open a file<br class="">!<br class=""> filename1=TRIM(filename) // "." // TRIM(int_to_char(ilines)) &<br class=""> // "." // TRIM(int_to_char(irap))<br class="">….</div><div class=""><br class=""></div><div class="">That means that you have done symmetry analysis, and in this case different files are written, according to it!</div><div class=""><br class=""></div><div class=""><br class=""></div><div class="">Giovanni</div><div class=""><br class=""></div><div class=""><br class=""></div><div class=""><br class=""><div><blockquote type="cite" class=""><div class="">On 27 Jan 2016, at 12:14, Sohail Ahmad <<a href="mailto:sohailphysics@yahoo.co.in" class="">sohailphysics@yahoo.co.in</a>> wrote:</div><br class="Apple-interchange-newline"><div class=""><div class=""><div style="background-color: rgb(255, 255, 255); font-family: HelveticaNeue, 'Helvetica Neue', Helvetica, Arial, 'Lucida Grande', sans-serif; font-size: 16px;" class=""><div id="yui_3_16_0_1_1453899663606_6089" class="">While using plotband.x i am getting some strange band structure</div><div id="yui_3_16_0_1_1453899663606_6172" class="">my band structure (.ps) is good enough but <br class=""></div><div id="yui_3_16_0_1_1453899663606_6244" class="">.xmgr file is divided into three diff parts and getting <br class=""></div><div id="yui_3_16_0_1_1453899663606_6245" class="">.xmgr 1.1</div><div id="yui_3_16_0_1_1453899663606_6246" class="">.xmgr 2.1</div><div id="yui_3_16_0_1_1453899663606_6247" class="">.xmgr 3.1</div><div id="yui_3_16_0_1_1453899663606_6248" class="">I never faced such difficiulty before, have been using for long time</div><div id="yui_3_16_0_1_1453899663606_6306" class="">How to merge these and why i am getting such ??<br class=""></div><div id="yui_3_16_0_1_1453899663606_6252" class="">What could be the possible reason ?</div><div id="yui_3_16_0_1_1453899663606_6319" class="">Any help is appreciated<br class=""></div><div id="yui_3_16_0_1_1453899663606_6249" class="">-----------------<br class=""><span class=""></span></div><div id="yui_3_16_0_1_1453899663606_6097" class=""><br class=""><span class=""></span></div><div dir="ltr" id="yui_3_16_0_1_1453899663606_6104" class=""><span id="yui_3_16_0_1_1453899663606_6103" class="">Reading 16 bands at 181 k-points<br class="" id="yui_3_16_0_1_1453899663606_6106">Range: -15.5150 7.1990eV Emin, Emax > -16.0 8.0 <br class="" id="yui_3_16_0_1_1453899663606_6108">high-symmetry point: 0.0000 0.0000 0.0000 x coordinate 0.0000<br class="" id="yui_3_16_0_1_1453899663606_6110">high-symmetry point: 0.3333 0.5773 0.0000 x coordinate 0.6667<br class="" id="yui_3_16_0_1_1453899663606_6112">high-symmetry point: 0.5000 0.2887 0.0000 x coordinate 1.0000<br class="" id="yui_3_16_0_1_1453899663606_6114">high-symmetry point: 0.0000 0.0000 0.0000 x coordinate 1.5773<br class="" id="yui_3_16_0_1_1453899663606_6116">output file (xmgr) > bands.xmgr <br class="" id="yui_3_16_0_1_1453899663606_6118"> lines nrap 1 1<br class="" id="yui_3_16_0_1_1453899663606_6120"> lines nrap 2 1<br class="" id="yui_3_16_0_1_1453899663606_6122"> lines nrap 3 1<br class="" id="yui_3_16_0_1_1453899663606_6124">bands in xmgr format written to file bands.xmgr </span></div><div id="yui_3_16_0_1_1453899663606_6086" class=""> </div><div id="yui_3_16_0_1_1453899663606_6082" class="signature"><div id="yui_3_16_0_1_1453899663606_6085" class="">--------------------------------------------------------------------- <br class=""><br class=""><strong id="yui_3_16_0_1_1453899663606_6084" class=""><font id="yui_3_16_0_1_1453899663606_6083" color="#0000ff" size="4" class="">Dr. Sohail Ahmad</font></strong></div><div id="yui_3_16_0_1_1453899663606_6081" class=""><font id="yui_3_16_0_1_1453899663606_6080" color="#0000ff" class="">Assistant Professor</font></div><div id="yui_3_16_0_1_1453899663606_6321" class=""><font color="#0000ff" class="">Department of Physics</font></div><div id="yui_3_16_0_1_1453899663606_6322" class=""><font color="#0000ff" class="">Faculty of Science, P. O. Box - 9004</font></div><div id="yui_3_16_0_1_1453899663606_6323" class=""><font color="#0000ff" class="">King Khalid University</font></div><div id="yui_3_16_0_1_1453899663606_6324" class=""><font color="#0000ff" class="">Abha, Saudi Arabia</font></div><div id="yui_3_16_0_1_1453899663606_6325" class=""><font color="#0000ff" class=""></font> </div><div id="yui_3_16_0_1_1453899663606_6326" class=""><font color="#0000ff" class="">Contact: +966 (0) 556776986 (M)<br class=""></font>--------------------------------------------------------------------<br class=""></div></div></div></div>_______________________________________________<br class="">Pw_forum mailing list<br class=""><a href="mailto:Pw_forum@pwscf.org" class="">Pw_forum@pwscf.org</a><br class="">http://pwscf.org/mailman/listinfo/pw_forum</div></blockquote></div><br class=""><div class="">
-- <br class=""><br class="">Giovanni Cantele, PhD<br class="">CNR-SPIN<br class="">c/o Dipartimento di Fisica<br class="">Universita' di Napoli "Federico II"<br class="">Complesso Universitario M. S. Angelo - Ed. 6<br class="">Via Cintia, I-80126, Napoli, Italy<br class="">e-mail: <a href="mailto:giovanni.cantele@spin.cnr.it" class="">giovanni.cantele@spin.cnr.it</a><br class="">Phone: +39 081 676910<br class="">Skype contact: giocan74<br class=""><br class="">ResearcherID: <a href="http://www.researcherid.com/rid/A-1951-2009" class="">http://www.researcherid.com/rid/A-1951-2009</a><br class="">Web page: <a href="http://people.na.infn.it/~cantele" class="">http://people.na.infn.it/~cantele</a><br class="">
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