<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="">please provide modified inputs and outputs as well<div class="">Giovanni</div><div class=""><br class=""><div><blockquote type="cite" class=""><div class="">On 30 Nov 2016, at 15:45, 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 Prof. Cantele, and Prof. Chibisov<br class=""><br class=""></div>I have incorporated the changes suggested by you, However the problem persists.<br class=""><br class=""></div>please suggest. I will really appreciate a lot, if you can edit and verify the above code. <br class=""></div><div class="gmail_extra"><br class=""><div class="gmail_quote">On Wed, Nov 30, 2016 at 12:48 PM, Shan <span dir="ltr" class=""><<a href="mailto:ecebhushan@gmail.com" target="_blank" class="">ecebhushan@gmail.com</a>></span> wrote:<br class=""><blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex"><div dir="ltr" class=""><div class=""><div class=""><div class=""><div class="">Dear Prof. Chibisov,<br class=""><br class=""></div>Thank you very much for your reply.<br class=""><br class=""></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 class=""><br class=""></div>Thank you again for your reply.<br class=""><br class=""></div>B. S. Bhushan<div class=""><div class="h5"><br class=""><div class=""><div class=""><div class=""><div class=""><br class=""></div></div></div></div><div class="gmail_extra"><br class=""><div class="gmail_quote">On Tue, Nov 29, 2016 at 7:49 PM, Andrey Chibisov <span dir="ltr" class=""><<a href="mailto:andreichibisov@yandex.ru" target="_blank" class="">andreichibisov@yandex.ru</a>></span> wrote:<br class=""><blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex">Dear B.S. Bhushan,<br class="">
I see you're from Gwalior. I know this institution. <br class="">
Unless, of course I was not mistaken. Give please greetings to Dr. Anurag Srivastava.<br class="">
And now, with regard to the graphene.<br class="">
1. The structure must be relaxing.<br class="">
2. Add the nbnd parameter (with empty state), to watch the band gap.<br class="">
3. In the graphene there is a spin-orbit interaction. Use the options:<br class="">
noncolin, lspinorb, starting_magnetization and Fully-Relativistic Pseudo to get a good value bandgap.<br class="">
<br class="">
So, I hope it will help.<br class="">
<br class="">
29.11.2016, 22:03, "Shan" <<a href="mailto:ecebhushan@gmail.com" target="_blank" class="">ecebhushan@gmail.com</a>>:<br class="">
<div class=""><div class="m_1582933410774301714h5">> Dear Experts,<br class="">
><br class="">
> 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="">
> Here I am attaching the SCF code and Bandstructure code. Can someone please verify and tell me where the problem is.<br class="">
><br class="">
> SCF code:-<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="">
> Band Structure code:-<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="">
><br class="">
> Thank you very much in advance,<br class="">
><br class="">
> Regards,<br class="">
> B S Bhushan<br class="">
> Ph.D Scholar<br class="">
> Indian Institute of Information Technology and Management, Gwalior,<br class="">
> India.<br class="">
><br class="">
</div></div>> ,<br class="">
<span class="">><br class="">
> ______________________________<wbr class="">_________________<br class="">
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<br class="">
<br class="">
-- <br class="">
</span>Best regards,<br class="">
Andrey Chibisov. Ph.D.<br class="">
Numerical method of mathematical physics Laboratory,<br class="">
Computational Center, Russian Academy of Sciences.<br class="">
Khabarovsk, Russia<br class="">
Web page: <a href="https://www.researchgate.net/profile/A_Chibisov" rel="noreferrer" target="_blank" class="">https://www.researchgate<wbr class="">.net/profile/A_Chibisov</a><br class="">
<a href="http://ru.linkedin.com/pub/andrey-chibisov/55/253/986/en" rel="noreferrer" target="_blank" class="">http://ru.linkedin.com/pub/and<wbr class="">rey-chibisov/55/253/986/en</a><br class="">
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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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