<html><body style="word-wrap: break-word; -webkit-nbsp-mode: space; -webkit-line-break: after-white-space; ">oops ...<div>many other picky Italian speaking members of this list ...</div><div><br></div><div>S.</div><div><br><div><div>On Oct 13, 2009, at 9:30 AM, Gabriele Sclauzero wrote:</div><br class="Apple-interchange-newline"><blockquote type="cite"><div>First:<br><br> Andrea Ferretti is Sir, Layla Martin Samos is Madam, not the opposite...<br><br>dev sharma wrote:<br><blockquote type="cite">Dear Madam,<br></blockquote><blockquote type="cite"><br></blockquote><blockquote type="cite">May be my question was not clear to all. originally my question was the <br></blockquote><blockquote type="cite">same . That as u suggested do a scf and then a nscf with the nbnd and <br></blockquote><blockquote type="cite">regular mesh of k points. What i want to know , that in nscf calculation <br></blockquote><blockquote type="cite">i have to give<br></blockquote><blockquote type="cite">kpoints {automatic}<br></blockquote><blockquote type="cite">4 4 4<br></blockquote><blockquote type="cite">or like<br></blockquote><blockquote type="cite">Kpoints<br></blockquote><blockquote type="cite">72<br></blockquote><blockquote type="cite">0 0 0<br></blockquote><blockquote type="cite">0 0.1 0<br></blockquote><blockquote type="cite">/<br></blockquote><blockquote type="cite">/<br></blockquote><blockquote type="cite">0.5 0 0<br></blockquote><blockquote type="cite"><br></blockquote><blockquote type="cite">and i asked that if i have to give k points in second option, How to <br></blockquote><blockquote type="cite">give that ???? can i give these 72 k points generated by the scf <br></blockquote><blockquote type="cite">output ????<br></blockquote><br>Second:<br><br>Many people has already replied you, giving different possible solutions to your problem. <br>I'm quite astonished that after a dozen of mails we have not been able to close this <br>thread. Maybe there is some problem in communication/understanding which I cannot capture.<br>I summarize what are the possible solutions if you still want to use epsilon.x and don't <br>want to try Yambo or SaX and co.<br>In the nscf run, either use<br><br>nosym=.TRUE.<br>noinv=.TRUE.<br><br>K_POINTS AUTOMATIC<br>4 4 4 0 0 0<br><br>Such that the code will NOT use symmetry to reduce the 4x4x4 k-point mesh.<br><br>Or use:<br><br>nosym=.TRUE.<br><br>K_POINTS CRYSTAL<br><br><br>and then append a list of k-points corresponding to a 4x4x4 regular grid of key points <br>that you can easily generate either using the piece of code given by Layla, or adapting <br>the code in pwtools/kpoints.f or PW/kpoint_grid.f90.<br><br>Obviously you must test for convergence with respect to the BZ sampling (i.e. number of <br>k-points)<br><br>HTH<br><br><br>GS<br><br><br><br><br><br><br><br><blockquote type="cite">Thnaks<br></blockquote><blockquote type="cite">Dev Sharma,<br></blockquote><blockquote type="cite">Unoveristy of Delhi<br></blockquote><blockquote type="cite"><br></blockquote><blockquote type="cite">On Mon, Oct 12, 2009 at 8:21 PM, Andrea Ferretti <<a href="mailto:ferretti@mit.edu">ferretti@mit.edu</a> <br></blockquote><blockquote type="cite"><<a href="mailto:ferretti@mit.edu">mailto:ferretti@mit.edu</a>>> wrote:<br></blockquote><blockquote type="cite"><br></blockquote><blockquote type="cite"><br></blockquote><blockquote type="cite"><br></blockquote><blockquote type="cite"> Hi,<br></blockquote><blockquote type="cite"><br></blockquote><blockquote type="cite"><blockquote type="cite">Sir, i want to calculate dielectric constant as a function of<br></blockquote></blockquote><blockquote type="cite"> frequency. I<br></blockquote><blockquote type="cite"><blockquote type="cite">have read the manual And it is written there that<br></blockquote></blockquote><blockquote type="cite"><blockquote type="cite">Epsilon.x doesn't support the reduction of the k-points grid into the<br></blockquote></blockquote><blockquote type="cite"><blockquote type="cite">unreducible Brillouin zone, so the previous PW runs must be<br></blockquote></blockquote><blockquote type="cite"> performed with a<br></blockquote><blockquote type="cite"><blockquote type="cite">uniform k-points grid and all k-points weights must be equal to<br></blockquote></blockquote><blockquote type="cite"> each other,<br></blockquote><blockquote type="cite"><blockquote type="cite">i.e. in the k-points card the k-points coordinates must be given<br></blockquote></blockquote><blockquote type="cite"> manually in<br></blockquote><blockquote type="cite"><blockquote type="cite">\emph{crystal} or \emph{alat} or \emph{bohr}, but not with the<br></blockquote></blockquote><blockquote type="cite"><blockquote type="cite">\emph{automatic} option.<br></blockquote></blockquote><blockquote type="cite"><blockquote type="cite">Thanks<br></blockquote></blockquote><blockquote type="cite"><blockquote type="cite"><br></blockquote></blockquote><blockquote type="cite"><br></blockquote><blockquote type="cite"> I think this is correct..<br></blockquote><blockquote type="cite"> a good procedure could be first to run a scf calculation using whatever<br></blockquote><blockquote type="cite"> symmetrized kpt-mesh. Then you can run a nscf calculation with a<br></blockquote><blockquote type="cite"> suitable<br></blockquote><blockquote type="cite"> number of empty bands (according to your needs) and a regular mesh<br></blockquote><blockquote type="cite"> of kpts<br></blockquote><blockquote type="cite"> over the whole BZ.<br></blockquote><blockquote type="cite"><br></blockquote><blockquote type="cite"> andrea<br></blockquote><blockquote type="cite"><br></blockquote><blockquote type="cite"> DMSE, MIT<br></blockquote><blockquote type="cite"> Massachusetts<br></blockquote><blockquote type="cite"><br></blockquote><blockquote type="cite"> _______________________________________________<br></blockquote><blockquote type="cite"> Pw_forum mailing list<br></blockquote><blockquote type="cite"> Pw_forum@pwscf.org <<a href="mailto:Pw_forum@pwscf.org">mailto:Pw_forum@pwscf.org</a>><br></blockquote><blockquote type="cite"> <a href="http://www.democritos.it/mailman/listinfo/pw_forum">http://www.democritos.it/mailman/listinfo/pw_forum</a><br></blockquote><blockquote type="cite"><br></blockquote><blockquote type="cite"><br></blockquote><blockquote type="cite"><br></blockquote><blockquote type="cite">------------------------------------------------------------------------<br></blockquote><blockquote type="cite"><br></blockquote><blockquote type="cite">_______________________________________________<br></blockquote><blockquote type="cite">Pw_forum mailing list<br></blockquote><blockquote type="cite"><a href="mailto:Pw_forum@pwscf.org">Pw_forum@pwscf.org</a><br></blockquote><blockquote type="cite"><a href="http://www.democritos.it/mailman/listinfo/pw_forum">http://www.democritos.it/mailman/listinfo/pw_forum</a><br></blockquote><br>-- <br><br><br>o ------------------------------------------------ o<br>| Gabriele Sclauzero, PhD Student |<br>| c/o: SISSA & CNR-INFM Democritos, |<br>| via Beirut 2-4, 34014 Trieste (Italy) |<br>| email: <a href="mailto:sclauzer@sissa.it">sclauzer@sissa.it</a> |<br>| phone: +39 040 3787 511 |<br>| skype: gurlonotturno |<br>o ------------------------------------------------ o<br>_______________________________________________<br>Pw_forum mailing list<br><a href="mailto:Pw_forum@pwscf.org">Pw_forum@pwscf.org</a><br>http://www.democritos.it/mailman/listinfo/pw_forum<br></div></blockquote></div><br><div apple-content-edited="true"> <span class="Apple-style-span" style="border-collapse: separate; color: rgb(0, 0, 0); font-family: Helvetica; font-size: 14px; font-style: normal; font-variant: normal; font-weight: normal; letter-spacing: normal; line-height: normal; orphans: 2; text-align: 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: 0; "><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: 14px; 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: 14px; 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: 14px; 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: 14px; 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; "><div><div style="margin-top: 0px; margin-right: 0px; margin-bottom: 0px; margin-left: 0px; "><font class="Apple-style-span" size="3"><span class="Apple-style-span" style="font-size: 12px; ">---</span></font></div><div style="margin-top: 0px; margin-right: 0px; margin-bottom: 0px; margin-left: 0px; "><font class="Apple-style-span" size="3"><span class="Apple-style-span" style="font-size: 12px; ">Stefano Baroni - SISSA</span></font><font class="Apple-style-span" size="3"><span class="Apple-style-span" style="font-size: 12px; "> </span></font><font class="Apple-style-span" size="3"><span class="Apple-style-span" style="font-size: 12px; ">&</span></font><font class="Apple-style-span" size="3"><span class="Apple-style-span" style="font-size: 12px; "> </span></font><font class="Apple-style-span" size="3"><span class="Apple-style-span" style="font-size: 12px; ">DEMOCRITOS National Simulation Center - Trieste</span></font></div><div style="margin-top: 0px; margin-right: 0px; margin-bottom: 0px; margin-left: 0px; "><font class="Apple-style-span" size="3"><span class="Apple-style-span" style="font-size: 12px; "><a href="http://stefano.baroni.me">http://stefano.baroni.me</a> [+39] 040 3787 406 (tel) -528 (fax) / stefanobaroni (skype)</span></font></div><div style="margin-top: 0px; margin-right: 0px; margin-bottom: 0px; margin-left: 0px; font: normal normal normal 12px/normal Helvetica; min-height: 14px; font-size: 12px; "><br style="font-size: 12px; "></div><div style="margin-top: 0px; margin-right: 0px; margin-bottom: 0px; margin-left: 0px; font: normal normal normal 12px/normal Helvetica; min-height: 14px; font-size: 12px; "><span class="Apple-style-span" style="font-size: 14px; "><div style="margin-top: 0px; margin-right: 0px; margin-bottom: 0px; margin-left: 0px; "><font class="Apple-style-span" size="3"><span class="Apple-style-span" style="font-size: 12px; ">La morale est une logique de l'action comme la logique est une morale de la pensée - Jean Piaget</span></font></div><div style="margin-top: 0px; margin-right: 0px; margin-bottom: 0px; margin-left: 0px; "><font class="Apple-style-span" size="3"><span class="Apple-style-span" style="font-size: 12px; "><br></span></font></div></span></div><div style="margin-top: 0px; margin-right: 0px; margin-bottom: 0px; margin-left: 0px; "><font class="Apple-style-span" size="3"><span class="Apple-style-span" style="font-size: 12px; ">Please, if possible, don't</span></font><font class="Apple-style-span" size="3"><span class="Apple-style-span" style="font-size: 12px; "> </span></font><font class="Apple-style-span" size="3"><span class="Apple-style-span" style="font-size: 12px; ">send me MS Word or PowerPoint attachments</span></font></div><div style="margin-top: 0px; margin-right: 0px; margin-bottom: 0px; margin-left: 0px; "><font class="Apple-style-span" size="3"><span class="Apple-style-span" style="font-size: 12px; ">Why? See:</span></font><font class="Apple-style-span" size="3"><span class="Apple-style-span" style="font-size: 12px; "> </span></font><font class="Apple-style-span" color="#0023E9" size="3"><span class="Apple-style-span" style="font-size: 12px; "><a href="http://www.gnu.org/philosophy/no-word-attachments.html">http://www.gnu.org/philosophy/no-word-attachments.html</a></span></font></div><div><font class="Apple-style-span" color="#0023E9" size="3"><span class="Apple-style-span" style="font-size: 12px; "><br class="webkit-block-placeholder"></span></font></div></div></div></span><br class="Apple-interchange-newline"></div></span><br class="Apple-interchange-newline"></div></span><br class="Apple-interchange-newline"></div></span><br class="Apple-interchange-newline"></div></span><br class="Apple-interchange-newline"> </div><br></div></body></html>