<html><head><meta http-equiv="Content-Type" content="text/html charset=us-ascii"></head><body style="word-wrap: break-word; -webkit-nbsp-mode: space; -webkit-line-break: after-white-space;" class="">I do not have the time to check the coordinates now, but I guess that the coordinates of the k points are wrong. <div class="">If I well remember, for example, the coordinates of the M point are 1/2 (and not 1/3) a reciprocal lattice vector,</div><div class="">so your M point, because you choose crystal coordinates, should look like 0.5 0 0. Maybe other issues are present</div><div class="">for the other k points.</div><div class=""><br class=""></div><div class="">As a minor remark, if you are studying graphene (and not graphite), the coordinate of the A point is not needed</div><div class="">(band structure along a direction where you do not have a true periodicity).</div><div class=""><br class=""></div><div class="">Giovanni<br class=""><div class=""><div class=""><br class=""></div><div class=""><br class=""><div><blockquote type="cite" class=""><div class="">On 29 Nov 2016, at 13:02, Shan <<a href="mailto:ecebhushan@gmail.com" class="">ecebhushan@gmail.com</a>> wrote:</div><br class="Apple-interchange-newline"><div class=""><div dir="ltr" class=""><div class=""><div class="">Dear Experts,<br class=""><br class=""></div>I am beginner of QE. As part of the practice, I am extracting the basic structural and electronic properties of simple semiconducting materials, 1D and 2D structures. Things were fine untill i tried graphene. However, I stuck with graphene band structure for the last 3 days. As a beginner, I have done everything i can to resolve the problem. when i try to plot the band structure of 2 atom graphene, either i get a wrong band gap or an empty plot.<br class=""><br class=""></div>Here I am attaching the SCF code and Bandstructure code. Can someone please verify and tell me where the problem is. <br class=""><div class=""><div class=""><div class=""><br class=""></div><div class=""><u class=""><b class="">SCF code:-</b></u><br class=""><br class="">&CONTROL<br class=""> calculation='scf',<br class=""> outdir='.',<br class=""> prefix='pwscf',<br class=""> pseudo_dir='.',<br class=""> verbosity='low',<br class=""> tprnfor=.true.,<br class=""> tstress=.true.,<br class="">/<br class=""><br class="">&SYSTEM<br class=""> ibrav=4,<br class=""> celldm(1)=4.6509939378d0, celldm(3)=4.536666,<br class=""> nat=2,<br class=""> ntyp=1,<br class=""> ecutwfc=30,<br class=""> ecutrho=120,<br class=""> input_dft='pbe',<br class=""> occupations='smearing',<br class=""> smearing='mv',<br class=""> degauss=0.005d0,<br class="">/<br class=""><br class="">&ELECTRONS<br class=""> conv_thr=1d-08,<br class=""> mixing_beta=0.7d0,<br class="">/<br class=""><br class="">ATOMIC_SPECIES<br class=""> C 12.010700d0 C.pbe-n-rrkjus_psl.0.1.UPF<br class=""><br class="">ATOMIC_POSITIONS {crystal}<br class=""> C 0.0000000000d0 0.0000000000d0 0.0000000000d0<br class=""> C 0.3333333333d0 0.6666666667d0 0.0000000000d0<br class=""><br class="">K_POINTS {automatic}<br class=""> 22 22 1 0 0 0<br class=""><br class=""><br class=""></div><div class=""><u class=""><b class="">Band Structure code:-</b></u><br class=""><br class="">&CONTROL<br class=""> calculation='bands',<br class=""> outdir='.',<br class=""> prefix='pwscf',<br class=""> pseudo_dir='.',<br class=""> verbosity='high',<br class="">/<br class=""><br class="">&SYSTEM<br class=""> ibrav=4,<br class=""> celldm(1)=4.6509939378d0, celldm(3)=4.536666,<br class=""> nat=2,<br class=""> ntyp=1,<br class=""> ecutwfc=30,<br class=""> ecutrho=120,<br class=""> input_dft='pbe',<br class=""> occupations='smearing',<br class=""> smearing='mv',<br class=""> degauss=0.005d0,<br class="">/<br class=""><br class="">&ELECTRONS<br class=""> conv_thr=1d-08,<br class=""> mixing_beta=0.7d0,<br class="">/<br class=""><br class="">ATOMIC_SPECIES<br class=""> C 12.010700d0 C.pbe-n-rrkjus_psl.0.1.UPF<br class=""><br class="">ATOMIC_POSITIONS {crystal}<br class=""> C 0.0000000000d0 0.0000000000d0 0.0000000000d0<br class=""> C 0.3333333333d0 0.6666666667d0 0.0000000000d0<br class=""><br class="">K_POINTS {crystal_b}<br class="">5<br class=""> 0.000 0.0 0.16666667 10 ! A<br class=""> 0.000 0.000 0.0 20 ! G<br class=""> 0.33333333 0.57735027 0.0 20 ! K<br class=""> 0.33333333 0.0 0.0 20 ! M<br class=""> 0.0 0.0 0.0 0 ! G<br class=""></div><div class=""><br class=""><br class=""><br class=""></div><div class="">Thank you very much in advance,<br class=""></div><div class=""><br class="">Regards,<br class=""></div><div class="">B S Bhushan<br class=""></div><div class="">Ph.D Scholar<br class=""></div><div class="">Indian Institute of Information Technology and Management, Gwalior, <br class="">India.<br class=""></div><div class=""><br class=""></div></div></div></div>
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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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