<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="">maybe there is something wrong in your path, but this cannot be seen if you do not provide also<div class="">the input file of the non self-consistent calculation (calculation=‘bands’ or calculation=‘nscf’).</div><div class=""><br class=""></div><div class="">However, possible coordinates of K are: (1/3,1/3,0), (2/3,-1/3,0), (1/3, -2/3,0), (-1/3,-1/3,0), (-2/3,1/3,0), (-1/3,2/3,0).</div><div class="">So, it seems that for sure the coordinates of your K point are wrong. Moreover, the coordinates of the M point (that you do not provide)</div><div class="">should be wrong as well, because it seems that also the band structure along M-Gamma has some issues.</div><div class=""><br class=""></div><div class="">If you choose (2/3,-1/3,0), use (1/2,0,0) for M point.</div><div class=""><br class=""></div><div class="">Giovanni</div><div class=""><br class=""><div><blockquote type="cite" class=""><div class="">On 10 Jun 2015, at 00:08, ashkan shekaari <<a href="mailto:shekaari@gmail.com" class="">shekaari@gmail.com</a>> wrote:</div><br class="Apple-interchange-newline"><div class=""><p dir="ltr" class="">Dear all<br class="">
Why I can not obtain the true band structure?<br class="">
I mean I can not obtain the max of valence and min of conduction bands at K. Why?<br class="">
The band and <a href="http://scf.in/" class="">scf.in</a> are enclosed.<br class="">
I use the path gamma-K-M-gamma and (2/3,1/3,0) for K.</p><p dir="ltr" class="">Best Regards<br class="">
Ashkan Shekaari<br class="">
Independent Condensed-Matter Researcher / Programmer<br class="">
Tehran, Iran<br class="">
Tell: +98 933 459 7122 ; +98 921 346 7384<br class="">
Website: <a href="http://fizx.blogfa.com/" class="">http://fizx.blogfa.com</a></p>
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-- <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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