<div dir="ltr"><div><div><div>Dear Bahadir,<br><br></div>Thanks a lot for the wiki link and your clarification.<br><br></div>Best regards<br></div>Subhodip<br></div><div class="gmail_extra"><br><div class="gmail_quote">On Fri, Aug 5, 2016 at 1:14 PM, Bahadır SALMANKURT <span dir="ltr"><<a href="mailto:bsalmankurt@gmail.com" target="_blank">bsalmankurt@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"><span style="font-size:12.8px">Dear Subhodip,</span><div><br></div><div><span style="font-size:12.8px">It is smilar for other systems. just use <b>high symmetry point character related with the crystal. </b></span></div><div><span style="font-size:12.8px"><br></span></div><div><span style="font-size:12.8px"><a href="https://en.wikipedia.org/wiki/Brillouin_zone" target="_blank">https://en.wikipedia.org/wiki/<wbr>Brillouin_zone</a> </span><br></div><div><span style="font-size:12.8px"><br></span></div><div><span style="font-size:12.8px">You can use high symmetry points of some crystal stucture in the link </span><span style="font-size:12.8px">mentioned above</span><span style="font-size:12.8px">. </span></div><div><span style="font-size:12.8px"><br></span></div><div><span style="font-size:12.8px">for example, </span></div><div><span style="font-size:12.8px">simple cubic structure = X, gG, R, M</span></div><div><span style="font-size:12.8px">Hexagonal = </span><span style="color:rgb(0,0,0);font-family:sans-serif;font-size:14px;line-height:22.4px;background-color:rgb(249,249,249)">A, H,K , L , M, gG</span></div><div><span style="color:rgb(0,0,0);font-family:sans-serif;font-size:14px;line-height:22.4px;background-color:rgb(249,249,249)">etc...</span></div><div><span style="color:rgb(0,0,0);font-family:sans-serif;font-size:14px;line-height:22.4px;background-color:rgb(249,249,249)">(</span><i style="font-size:12.8px">1.0 1.0 0.0 is special case for fcc)</i></div><div><span style="color:rgb(0,0,0);font-family:sans-serif;font-size:14px;line-height:22.4px;background-color:rgb(249,249,249)"><br></span></div><div>You do not need to specify space group. The program understands what it means. It knows what the crystal structure is. It just want to know <span style="font-size:12.8px">sequence of high symmetry points related to the crystal (</span><a href="https://en.wikipedia.org/wiki/Brillouin_zone" style="font-size:12.8px" target="_blank">https://en.wikipedia.org/<wbr>wiki/Brillouin_zone</a> )<span style="font-size:12.8px"> .</span> This can be also applied for electronic and phonon band structure plots. </div><div><br></div><div>Bests</div><div><br></div></div><div class="HOEnZb"><div class="h5"><div class="gmail_extra"><br><div class="gmail_quote">2016-08-05 15:31 GMT+03:00 Subhodip Chatterjee <span dir="ltr"><<a href="mailto:subhopcqc@gmail.com" target="_blank">subhopcqc@gmail.com</a>></span>:<br><blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex"><div dir="ltr"><div><div><div><div>Dear Bahadir,<br><br></div>Thanks for your reply. It solved part of my problem. <br><br>You have mentioned that this sequence of high symmetry points is for fcc. Now, how to know this path for other systems? Is it associated with the space group? <br><br>As you can understand I have little knowledge about this topic, so please bear with my silly questions. I'm also quite confused by the fact that for the same structure, the high symmetry points mentioned on the band structure plots are different in different papers.<br><br></div>It will be a great help if you or anyone from this forum can clear my doubts.<br><br></div>Best regards<br></div>Subhodip <br></div><div class="gmail_extra"><br><div class="gmail_quote">On Fri, Aug 5, 2016 at 9:26 AM, Bahadır SALMANKURT <span dir="ltr"><<a href="mailto:bsalmankurt@gmail.com" target="_blank">bsalmankurt@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 Subhodip,</div><div><br></div><div>One of the way to produce the points is given by the following,</div><div><br></div><div><i>&input</i></div><div><i> asr='simple', amass(1)=26.982, amass(2)=47.88,</i></div><div><i> flfrc='AlTi.fc', flfrq='AlTi.freq', <b>q_in_band_form=.true.,</b></i></div><div><i> /</i></div><div><div><i>8 <font color="#ff0000">!number of points</font></i></div><div><i> gG 40<font color="#ff0000"> ! number of step from Gamma to X</font></i></div><div><i> X 20</i></div><div><i> W 20</i></div><div><i> 1.0 1.0 0.0 50</i></div><div><i> gG 40</i></div><div><i> L 30</i></div><div><i> X 20 </i></div><div><i> W 1</i></div></div><div><br></div><div>Just add <b>"q_in_band_form=.true.,"</b> and determine high symmetry points and their step to another point as shown at top. Using this method, you can walk on the high symmetry directions for all structure as you will.</div><div><br></div><div>This is for fcc structure</div><div><br></div><div><div><i> gG 40</i></div><div><i> X 20</i></div><div><i> W 20</i></div><div><i> 1.0 1.0 0.0 50</i></div><div><i> gG 40</i></div><div><i> L 30</i></div><div><i> X 20 </i></div><div><i> W 1</i></div></div><div><br></div><div><br></div><div>Bests</div></div><div class="gmail_extra"><br><div class="gmail_quote"><div><div>2016-08-05 11:38 GMT+03:00 Subhodip Chatterjee <span dir="ltr"><<a href="mailto:subhopcqc@gmail.com" target="_blank">subhopcqc@gmail.com</a>></span>:<br></div></div><blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex"><div><div><div dir="ltr"><div><div><div>Dear all,<br><br></div>I'm willing to perform phonon dispersion calculation. I was checking the tutorial,<br><a href="http://www.fisica.uniud.it/~giannozz/QE-Tutorial/tutorial_disp.html" target="_blank">http://www.fisica.uniud.it/~gi<wbr>annozz/QE-Tutorial/tutorial_di<wbr>sp.html</a><br></div><br></div>In the file <a href="http://si.matdyn.in" target="_blank">si.matdyn.in</a> (please find it as attachment), there is a list of q-points. How these points are generated? More precisely, how to generate the q-points while doing this calculation for my system?<br clear="all"><div><div><div><div><div><br></div><div>Best regards<span><font color="#888888"><br></font></span></div><span><font color="#888888"><div>Subhodip<br></div><div>-- <br><div data-smartmail="gmail_signature"><div dir="ltr"><div><div dir="ltr"><div><div dir="ltr"><div><div dir="ltr"><div><div><span style="color:rgb(0,0,0)"></span><span style="color:rgb(0,0,0)"><b>Subhodip Chatterjee</b></span><br><span style="color:rgb(0,0,0)"></span></div></div><div><span style="color:rgb(0,0,0)"><b>Junior Research Fellow<br></b></span></div><div><span style="color:rgb(0,0,0)"><b>Department of Chemistry<br></b></span></div><span style="color:rgb(0,0,0)"><b>University of Calcutta</b><br></span></div><div><span style="color:rgb(0,0,0)"><b>Kolkata, India</b></span><br></div></div></div></div></div></div></div></div>
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