<div dir="ltr">thanks<br></div><div class="gmail_extra"><br><div class="gmail_quote">On Fri, Jan 27, 2017 at 8:49 PM, Giovanni Cantele <span dir="ltr"><<a href="mailto:giovanni.cantele@spin.cnr.it" target="_blank">giovanni.cantele@spin.cnr.it</a>></span> wrote:<br><blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex"><div style="word-wrap:break-word">just typing "carbon nanotube position generator” in google I found for example:<div><a href="http://www.nanotube.msu.edu/tubeASP/" target="_blank">http://www.nanotube.msu.edu/<wbr>tubeASP/</a></div><div><br></div><div>it does not give the unit cell period (c in the example I sent you), but it is enough </div><div>to generate two unit cells to guess it.</div><span class="HOEnZb"><font color="#888888"><div><br></div><div>Giovanni</div></font></span><div><div class="h5"><div><br></div><div><br><div><blockquote type="cite"><div>On 27 Jan 2017, at 16:03, Uttam Paliwal <<a href="mailto:uttamphy@gmail.com" target="_blank">uttamphy@gmail.com</a>> wrote:</div><br class="m_-5958594277033866967Apple-interchange-newline"><div><div dir="ltr"><div>thanks<br><br></div>Please suggest any tool to generate the atomic position of C atoms described in example.<br><br><br></div><div class="gmail_extra"><br><div class="gmail_quote">On Fri, Jan 27, 2017 at 8:29 PM, Giovanni Cantele <span dir="ltr"><<a href="mailto:giovanni.cantele@spin.cnr.it" target="_blank">giovanni.cantele@spin.cnr.it</a>></span> wrote:<br><blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex"><div style="word-wrap:break-word">a CNT is represented, within QE, with the supercell approach, for example you choose a tetragonal cell, with z axis as a periodicity direction and x and y axes where vacuum space is added to<div>the lattice parameter(s) to prevent periodi replicas to interact with each other.</div><div><br></div><div>The positions of the C atoms for a nanotube of given diameter must be independently generated, I remember there are several scripts/tools available on line.</div><div><br></div><div>As an example, that should represent a (5,5) CNT (in this case an orthorhombic cell is considered):</div><div> &CONTROL<br> calculation='relax'<br> title='C'<br> restart_mode='from_scratch'<br> nstep=100<br> tprnfor=.true.<br> outdir='./tmp'<br> prefix='C'<br> disk_io='default'<br> pseudo_dir='/data/CODES/PWSC<wbr>F/pseudo/'<br> /<br> &SYSTEM<br> ibrav=6<br> a=13<br> b=13<br> c=2.4941531628<br> nat=20<br> ntyp=1<br> ecutwfc=30.0<br> ecutrho=180.0<br> /<br> &ELECTRONS<br> /<br> &IONS<br> /<br>ATOMIC_SPECIES<br> C 12.011 C.pbe-van_bm.UPF<br>ATOMIC_POSITIONS { Angstrom }<br>C 3.4377467707 .0000000000 .0000000000<br>C 3.1405379467 1.3982575809 0<br>C 1.0623221745 3.2694914673 .0000000000<br>C -.3593423864 3.4189144339 0<br>C -2.7811955595 2.0206568529 .0000000000<br>C -3.3626237555 .7147477439 0<br>C -2.7811955599 -2.0206568526 .0000000000<br>C -1.7188733856 -2.9771760345 0<br>C 1.0623221739 -3.2694914676 .0000000000<br>C 2.3003015802 -2.5547437243 0<br>C 2.7811955595 2.0206568526 1.2470765814<br>C 1.7188733853 2.9771760349 1.2470765814<br>C -1.0623221742 3.2694914676 1.2470765814<br>C -2.3003015806 2.5547437240 1.2470765814<br>C -3.4377467707 0 1.2470765814<br>C -3.1405379470 -1.3982575806 1.2470765814<br>C -1.0623221745 -3.2694914673 1.2470765814<br>C .3593423861 -3.4189144339 1.2470765814<br>C 2.7811955592 -2.0206568533 1.2470765814<br>C 3.3626237552 -.7147477443 1.2470765814<br>K_POINTS { automatic }<br>1 1 2 1 1 1<br><div><br><div><blockquote type="cite"><div><div class="m_-5958594277033866967h5"><div>On 27 Jan 2017, at 15:42, Uttam Paliwal <<a href="mailto:uttamphy@gmail.com" target="_blank">uttamphy@gmail.com</a>> wrote:</div><br class="m_-5958594277033866967m_8755609329076399539Apple-interchange-newline"></div></div><div><div><div class="m_-5958594277033866967h5"><div dir="ltr"><div><div><br clear="all"></div>hi <br></div>is there any example to compute scf and nscf calculations of any kind of simple Carbon nanotube in QE. If there is any archive then please suggest how to construct a simple CNT in QE.<br><div><div>-- <br><div class="m_-5958594277033866967m_8755609329076399539gmail_signature" data-smartmail="gmail_signature"><font style="font-family:georgia,serif;color:rgb(51,51,255)" size="4">Uttam Paliwal</font><br style="font-family:georgia,serif"><b style="font-family:verdana,sans-serif"><span>Assistant Professor</span></b><b style="font-family:verdana,sans-serif"><span></span></b><br style="font-family:verdana,sans-serif"><span style="font-family:verdana,sans-serif">Department of Physics</span><br style="font-family:verdana,sans-serif"><span style="font-family:verdana,sans-serif"></span><span style="font-family:verdana,sans-serif">J.N.V. University</span><br style="font-family:verdana,sans-serif"><span style="font-family:verdana,sans-serif">Jodhpur (India)<br>Phone- 7597908441<br></span></div>
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-- <br><br>Giovanni Cantele, PhD<br>CNR-SPIN<br>c/o Dipartimento di Fisica<br>Universita' di Napoli "Federico II"<br>Complesso Universitario M. S. Angelo - Ed. 6<br>Via Cintia, I-80126, Napoli, Italy<br>e-mail: <a href="mailto:giovanni.cantele@spin.cnr.it" target="_blank">giovanni.cantele@spin.cnr.it</a><br>Phone: +39 081 676910<br>Skype contact: giocan74<br><br>ResearcherID: <a href="http://www.researcherid.com/rid/A-1951-2009" target="_blank">http://www.researcherid.com/ri<wbr>d/A-1951-2009</a><br>Web page: <a href="http://people.na.infn.it/~cantele" target="_blank">http://people.na.infn.it/~cant<wbr>ele</a><br>
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-- <br><br>Giovanni Cantele, PhD<br>CNR-SPIN<br>c/o Dipartimento di Fisica<br>Universita' di Napoli "Federico II"<br>Complesso Universitario M. S. Angelo - Ed. 6<br>Via Cintia, I-80126, Napoli, Italy<br>e-mail: <a href="mailto:giovanni.cantele@spin.cnr.it" target="_blank">giovanni.cantele@spin.cnr.it</a><br>Phone: +39 081 676910<br>Skype contact: giocan74<br><br>ResearcherID: <a href="http://www.researcherid.com/rid/A-1951-2009" target="_blank">http://www.researcherid.com/<wbr>rid/A-1951-2009</a><br>Web page: <a href="http://people.na.infn.it/~cantele" target="_blank">http://people.na.infn.it/~<wbr>cantele</a><br>
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