<div dir="ltr">Hi,<div>it is always a good practice to look at the documentation first.</div><div><br></div><div>Here, you can find some answers to your questions:</div><div><a href="https://www.quantum-espresso.org/Doc/INPUT_PW.html#idm1487">https://www.quantum-espresso.org/Doc/INPUT_PW.html#idm1487</a><br></div><div><br></div><div>nks: Number of supplied special k-points.</div><div>So, you decide how many points you want in your path (e.g., 50) and fix nks to that value.<br></div><div><br></div><div>How to write the k-point path: given that your crystal is 1D, this is an easy task. As you might read from the above link,</div><div>you specify the units of supplied k-points after K_POINTS. Let's use 'crystal' units and let us suppose that the direction of periodicity</div><div>of your crystal is the x one.</div><div>Your path (in crystal units) begins from -0.5 0.0 0.0 and ends to 0.5 0.0 0.0. As an example you can specify</div><div>K_POINTS { crystal }</div><div>11</div><div>-0.5 0.0 0.0. 1.0<br></div><div>-0.4 0.0 0.0. 1.0<br></div><div>-0.3 0.0 0.0. 1.0<br></div><div>-0.2 0.0 0.0. 1.0<br></div><div>-0.1 0.0 0.0. 1.0<br></div><div> 0.0 0.0 0.0. 1.0<br></div><div> 0.1 0.0 0.0. 1.0<br></div><div> 0.2 0.0 0.0. 1.0<br></div><div> 0.3 0.0 0.0. 1.0<br></div><div> 0.4 0.0 0.0. 1.0<br></div><div> 0.5 0.0 0.0. 1.0<br></div><div><br></div><div>A smooth band structure plot would require a finer division of the [-0.5 0.0 0.0] - [0.5 0.0 0.0] segment.</div><div>The fourth column (that with all the "1.0") contains k-points weights that would be suitably set in the self-consistent calculation, but they do not affect the results in a band structure not self consistent calculation (and can be set to any value).</div><div><br></div><div>Giovanni</div><div><div><div dir="ltr" class="gmail_signature" data-smartmail="gmail_signature"><div dir="ltr"><span style="color:rgb(0,0,0)">-- <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><a href="mailto:giovanni.cantele@spin.cnr.it" style="color:rgb(17,85,204)" target="_blank">e-mail: 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" style="color:rgb(17,85,204)" target="_blank">http://www.researcherid.com/rid/A-1951-2009</a><br>Web page: </span><a href="https://sites.google.com/view/giovanni-cantele/home" style="color:rgb(17,85,204)" target="_blank">https://sites.google.com/view/giovanni-cantele/home</a><br></div></div></div><br></div></div><br><div class="gmail_quote"><div dir="ltr" class="gmail_attr">Il giorno dom 25 dic 2022 alle ore 17:23 Rameswar Bhattacharjee <<a href="mailto:rb1820@georgetown.edu">rb1820@georgetown.edu</a>> ha scritto:<br></div><blockquote class="gmail_quote" style="margin:0px 0px 0px 0.8ex;border-left:1px solid rgb(204,204,204);padding-left:1ex"><div dir="ltr">Hi Everyone,<div>I am trying to do a band structure calculation of a 1D organic crystal. The path of the band should be <b> -pi/a-gamma-pi/a</b> as used in the previous literature. Can anyone tell me how to write the k-path from -pi/a to +pi/a via gamma point in the QE input? Also, how to choose the "nks" value for each k-points coordinate. </div><div><br></div><div>Any suggestion would be highly appreciated. I am attaching an image from a previous literature for a sample reference. Thank you in advance and Merry Christmas to all!!!!</div><div><br></div><div>Rameswar Bhattacharjee</div><div>Georgetown University</div></div>
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