<html><head><meta http-equiv="Content-Type" content="text/html charset=iso-8859-1"></head><body style="word-wrap: break-word; -webkit-nbsp-mode: space; -webkit-line-break: after-white-space; "><br><div><div>On Oct 25, 2013, at 9:10 AM, paresh rout <<a href="mailto:paresh.rout88@gmail.com">paresh.rout88@gmail.com</a>> wrote:</div><br class="Apple-interchange-newline"><blockquote type="cite"><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>
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<span class="Apple-style-span" style="border-collapse: separate; color: rgb(0, 0, 0); font-family: Helvetica; font-style: normal; font-variant: normal; font-weight: normal; letter-spacing: normal; line-height: normal; orphans: 2; text-align: -webkit-auto; text-indent: 0px; text-transform: none; white-space: normal; widows: 2; word-spacing: 0px; -webkit-border-horizontal-spacing: 0px; -webkit-border-vertical-spacing: 0px; -webkit-text-decorations-in-effect: none; -webkit-text-size-adjust: auto; -webkit-text-stroke-width: 0px; font-size: medium; "><span class="Apple-style-span" style="border-collapse: separate; color: rgb(0, 0, 0); font-family: Helvetica; font-style: normal; font-variant: normal; font-weight: normal; letter-spacing: normal; line-height: normal; orphans: 2; text-indent: 0px; text-transform: none; white-space: normal; widows: 2; word-spacing: 0px; -webkit-border-horizontal-spacing: 0px; -webkit-border-vertical-spacing: 0px; -webkit-text-decorations-in-effect: none; -webkit-text-size-adjust: auto; -webkit-text-stroke-width: 0px; font-size: medium; "><div style="word-wrap: break-word; -webkit-nbsp-mode: space; -webkit-line-break: after-white-space; "><span class="Apple-style-span" style="border-collapse: separate; color: rgb(0, 0, 0); font-family: Helvetica; font-size: medium; font-style: normal; font-variant: normal; font-weight: normal; letter-spacing: normal; line-height: normal; orphans: 2; text-indent: 0px; text-transform: none; white-space: normal; widows: 2; word-spacing: 0px; -webkit-border-horizontal-spacing: 0px; -webkit-border-vertical-spacing: 0px; -webkit-text-decorations-in-effect: none; -webkit-text-size-adjust: auto; -webkit-text-stroke-width: 0px; "><div style="word-wrap: break-word; -webkit-nbsp-mode: space; -webkit-line-break: after-white-space; "><span class="Apple-style-span" style="border-collapse: separate; color: rgb(0, 0, 0); font-family: Helvetica; font-size: medium; font-style: normal; font-variant: normal; font-weight: normal; letter-spacing: normal; line-height: normal; orphans: 2; text-indent: 0px; text-transform: none; white-space: normal; widows: 2; word-spacing: 0px; -webkit-border-horizontal-spacing: 0px; -webkit-border-vertical-spacing: 0px; -webkit-text-decorations-in-effect: none; -webkit-text-size-adjust: auto; -webkit-text-stroke-width: 0px; "><div style="word-wrap: break-word; -webkit-nbsp-mode: space; -webkit-line-break: after-white-space; "><span class="Apple-style-span" style="border-collapse: separate; color: rgb(0, 0, 0); font-family: Helvetica; font-size: medium; font-style: normal; font-variant: normal; font-weight: normal; letter-spacing: normal; line-height: normal; orphans: 2; text-indent: 0px; text-transform: none; white-space: normal; widows: 2; word-spacing: 0px; -webkit-border-horizontal-spacing: 0px; -webkit-border-vertical-spacing: 0px; -webkit-text-decorations-in-effect: none; -webkit-text-size-adjust: auto; -webkit-text-stroke-width: 0px; "><div>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">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">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. 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