<div dir="ltr">Thanks for your reply.But I want the input file structure for the generation of a grid set of k-points covering the entire<div>Brillouin Zone using kpoints.x.</div></div><div class="gmail_extra"><br><br><div class="gmail_quote">
On Fri, Oct 25, 2013 at 2:04 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"><br><div><div><div class="h5"><div>On Oct 25, 2013, at 9:10 AM, paresh rout <<a href="mailto:paresh.rout88@gmail.com" target="_blank">paresh.rout88@gmail.com</a>> wrote:</div><br></div>
</div><blockquote type="cite"><div><div class="h5"><div dir="ltr">Dear all,<div> I want to generate K-point grid for band structure calculation by using kpoints.x in espresso. But I do not know what will be its in put file and its required parameters.Any help will be highly appreciated.</div>
<div><br></div><div>Best regards</div><div>Paresh Chandra Rout</div><div>IISER BHOPAL</div></div></div></div>
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If I well understand,</div><div>I think that what you are looking for is not a k-point grid (for which kpoints.x would be an helpful tool), but a k-point path</div><div>within the 1st Brillouin zone to show a band structure.</div>
<div><br></div><div>To this purpose, after self-consistency, you can run pw.x after setting</div><div>calculation = 'bands'</div><div>and specifying the K_POINTS card as follows (see PW/Doc/INPUT_PW.txt):</div><div>
<br></div><div>K_POINTS {crystal_b}</div><div><div>nks</div><div> xk_x(1) xk_y(1) xk_z(1) wk(1)</div><div> xk_x(2) xk_y(2) xk_z(2) wk(2)</div><div> . . .</div><div> xk_x(nks) xk_y(nks) xk_z(nks) wk(nks)</div>
</div><div>where nks points specify nks-1 lines in reciprocal space.</div><div><div>Every couple of points identifies the initial and final point of a line. pw.x generates N</div><div>intermediate points of the line where N is the weight of the first point.</div>
</div><div><br></div><div><br></div><div>The intermediate points choice depends on your crystal structure and on what special lines</div><div>in the Brillouin zone you are interested in.</div><div>You might refer to specialised textbooks or search the web for special points coordinates</div>
<div>(for example here you find BZ plots and special points coordinates, once you know the space</div><div>group: <a href="http://www.cryst.ehu.es/cryst/get_kvec.html" target="_blank">http://www.cryst.ehu.es/cryst/get_kvec.html</a>).</div>
<div><br></div><div>Giovanni</div><div><br></div><div>--</div><div><div><br></div><div>**** PLEASE NOTICE THE NEW E-MAIL ADDRESS: <a href="mailto:giovanni.cantele@spin.cnr.it" target="_blank">giovanni.cantele@spin.cnr.it</a></div>
</div><div><br></div><div><div>Giovanni Cantele, PhD</div><div>CNR-SPIN</div><div>c/o Dipartimento di Scienze Fisiche</div><div>Universita' di Napoli "Federico II"</div><div>Complesso Universitario M. S. Angelo - Ed. 6</div>
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