<div dir="ltr"><div><div>Dear Prof. Cantele,<br><br></div>Please find herewith the modified inputs and outputs.<br><br><br></div><div>Awaiting your reply.<br></div><div>B. S. Bhushan<br><br></div></div><div class="gmail_extra"><br><div class="gmail_quote">On Thu, Dec 1, 2016 at 3:09 PM, Shan <span dir="ltr"><<a href="mailto:ecebhushan@gmail.com" target="_blank">ecebhushan@gmail.com</a>></span> wrote:<br><blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex"><div dir="ltr"><div>Dear Prof. Cantele,<br><br></div>please find here with the modified inputs, outputs and pseudo potential<br><div><br><br></div></div><div class="HOEnZb"><div class="h5"><div class="gmail_extra"><br><div class="gmail_quote">On Wed, Nov 30, 2016 at 9:25 PM, Andrey Chibisov <span dir="ltr"><<a href="mailto:andreichibisov@yandex.ru" target="_blank">andreichibisov@yandex.ru</a>></span> wrote:<br><blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex"><div>Sorry, my my link is:</div><div><a href="http://www.cryst.ehu.es/cgi-bin/cryst/programs/nph-kv-list?gnum=168&what=data" target="_blank">http://www.cryst.ehu.es/cgi-bi<wbr>n/cryst/programs/nph-kv-list?<wbr>gnum=168&what=data</a></div><div> </div><div> </div><div>01.12.2016, 00:49, "Shan" <<a href="mailto:ecebhushan@gmail.com" target="_blank">ecebhushan@gmail.com</a>>:</div><div class="m_6545328238685137537HOEnZb"><div class="m_6545328238685137537h5"><blockquote type="cite"><div><div><div>Dear Prof. Cantele, and Prof. Chibisov<br> </div>I have incorporated the changes suggested by you, However the problem persists.<br> </div>please suggest. I will really appreciate a lot, if you can edit and verify the above code.</div><div> <div>On Wed, Nov 30, 2016 at 12:48 PM, Shan <span><<a href="mailto:ecebhushan@gmail.com" target="_blank">ecebhushan@gmail.com</a>></span> wrote:<blockquote style="margin:0 0 0 0.8ex;border-left:1px #ccc solid;padding-left:1ex"><div><div><div><div><div>Dear Prof. Chibisov,<br> </div>Thank you very much for your reply.<br> </div>I am pleased to have your reply. I know you for the last 2 years, as I work under Dr. Anurag Srivastava. Sure, I will convey your greetings to him.<br> </div>Thank you again for your reply.<br> </div>B. S. Bhushan<div><div> <div><div><div><div> </div></div></div></div><div> <div>On Tue, Nov 29, 2016 at 7:49 PM, Andrey Chibisov <span><<a href="mailto:andreichibisov@yandex.ru" target="_blank">andreichibisov@yandex.ru</a>></span> wrote:<blockquote style="margin:0 0 0 0.8ex;border-left:1px #ccc solid;padding-left:1ex">Dear B.S. Bhushan,<br>I see you're from Gwalior. I know this institution. <br>Unless, of course I was not mistaken. Give please greetings to Dr. Anurag Srivastava.<br>And now, with regard to the graphene.<br>1. The structure must be relaxing.<br>2. Add the nbnd parameter (with empty state), to watch the band gap.<br>3. In the graphene there is a spin-orbit interaction. Use the options:<br>noncolin, lspinorb, starting_magnetization and Fully-Relativistic Pseudo to get a good value bandgap.<br><br>So, I hope it will help.<br><br>29.11.2016, 22:03, "Shan" <<a href="mailto:ecebhushan@gmail.com" target="_blank">ecebhushan@gmail.com</a>>:<div><div>> Dear Experts,<br>><br>> 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>><br>> Here I am attaching the SCF code and Bandstructure code. Can someone please verify and tell me where the problem is.<br>><br>> SCF code:-<br>><br>> &CONTROL<br>> calculation='scf',<br>> outdir='.',<br>> prefix='pwscf',<br>> pseudo_dir='.',<br>> verbosity='low',<br>> tprnfor=.true.,<br>> tstress=.true.,<br>> /<br>><br>> &SYSTEM<br>> ibrav=4,<br>> celldm(1)=4.<span>6509939378</span>d0, celldm(3)=4.536666,<br>> nat=2,<br>> ntyp=1,<br>> ecutwfc=30,<br>> ecutrho=120,<br>> input_dft='pbe',<br>> occupations='smearing',<br>> smearing='mv',<br>> degauss=0.005d0,<br>> /<br>><br>> &ELECTRONS<br>> conv_thr=1d-08,<br>> mixing_beta=0.7d0,<br>> /<br>><br>> ATOMIC_SPECIES<br>> C 12.010700d0 C.pbe-n-rrkjus_psl.0.1.UPF<br>><br>> ATOMIC_POSITIONS {crystal}<br>> C 0.<span>0000000000</span>d0 0.<span>0000000000</span>d0 0.<span>0000000000</span>d0<br>> C 0.<span>3333333333</span>d0 0.<span>6666666667</span>d0 0.<span>0000000000</span>d0<br>><br>> K_POINTS {automatic}<br>> <span>22 22 1 0 0 0</span><br>><br>> Band Structure code:-<br>><br>> &CONTROL<br>> calculation='bands',<br>> outdir='.',<br>> prefix='pwscf',<br>> pseudo_dir='.',<br>> verbosity='high',<br>> /<br>><br>> &SYSTEM<br>> ibrav=4,<br>> celldm(1)=4.<span>6509939378</span>d0, celldm(3)=4.536666,<br>> nat=2,<br>> ntyp=1,<br>> ecutwfc=30,<br>> ecutrho=120,<br>> input_dft='pbe',<br>> occupations='smearing',<br>> smearing='mv',<br>> degauss=0.005d0,<br>> /<br>><br>> &ELECTRONS<br>> conv_thr=1d-08,<br>> mixing_beta=0.7d0,<br>> /<br>><br>> ATOMIC_SPECIES<br>> C 12.010700d0 C.pbe-n-rrkjus_psl.0.1.UPF<br>><br>> ATOMIC_POSITIONS {crystal}<br>> C 0.<span>0000000000</span>d0 0.<span>0000000000</span>d0 0.<span>0000000000</span>d0<br>> C 0.<span>3333333333</span>d0 0.<span>6666666667</span>d0 0.<span>0000000000</span>d0<br>><br>> K_POINTS {crystal_b}<br>> 5<br>> 0.000 0.0 0.<span>16666667 10</span> ! A<br>> 0.000 0.000 0.0 20 ! G<br>> 0.<span>33333333 0</span>.<span>57735027 0</span>.0 20 ! K<br>> 0.<span>33333333 0</span>.0 0.0 20 ! M<br>> 0.0 0.0 0.0 0 ! G<br>><br>> Thank you very much in advance,<br>><br>> Regards,<br>> B S Bhushan<br>> Ph.D Scholar<br>> Indian Institute of Information Technology and Management, Gwalior,<br>> India.<br>></div></div>> ,<br><span>><br>> ______________________________<wbr>_________________<br>> Pw_forum mailing list<br>> <a href="mailto:Pw_forum@pwscf.org" target="_blank">Pw_forum@pwscf.org</a><br>> <a href="http://pwscf.org/mailman/listinfo/pw_forum" target="_blank">http://pwscf.org/mailman/listi<wbr>nfo/pw_forum</a><br><br><br>-- </span><br>Best regards,<br>Andrey Chibisov. Ph.D.<br>Numerical method of mathematical physics Laboratory,<br>Computational Center, Russian Academy of Sciences.<br>Khabarovsk, Russia<br>Web page: <a href="https://www.researchgate.net/profile/A_Chibisov" target="_blank">https://www.researchgate<wbr>.net/profile/A_Chibisov</a><br><a href="http://ru.linkedin.com/pub/andrey-chibisov/55/253/986/en" target="_blank">http://ru.linkedin.com/pub/and<wbr>rey-chibisov/55/253/986/en</a><div><div>______________________________<wbr>_________________<br>Pw_forum mailing list<br><a href="mailto:Pw_forum@pwscf.org" target="_blank">Pw_forum@pwscf.org</a><br><a href="http://pwscf.org/mailman/listinfo/pw_forum" target="_blank">http://pwscf.org/mailman/listi<wbr>nfo/pw_forum</a></div></div></blockquote></div></div></div></div></div></blockquote></div></div>,<p>______________________________<wbr>_________________<br>Pw_forum mailing list<br><a href="mailto:Pw_forum@pwscf.org" target="_blank">Pw_forum@pwscf.org</a><br><a href="http://pwscf.org/mailman/listinfo/pw_forum" target="_blank">http://pwscf.org/mailman/listi<wbr>nfo/pw_forum</a></p></blockquote><div> </div><div> </div><div>-- <br>Best regards,<br>Andrey Chibisov. Ph.D.<br>Numerical method of mathematical physics Laboratory,<br>Computational Center, Russian Academy of Sciences.<br>Khabarovsk, Russia<br>Web page: <a href="https://www.researchgate.net/profile/A_Chibisov" target="_blank">https://www.researchgate<wbr>.net/profile/A_Chibisov</a></div><div><a href="http://ru.linkedin.com/pub/andrey-chibisov/55/253/986/en" target="_blank">http://ru.linkedin.com/pub/and<wbr>rey-chibisov/55/253/986/en</a></div><div> </div></div></div><br>______________________________<wbr>_________________<br>
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