<html><head></head><body style="word-wrap: break-word; -webkit-nbsp-mode: space; -webkit-line-break: after-white-space; ">Derek: I do not think/know that/if anything is implemented already, but you problem was elegantly addressed some time ago by Karin Rabe who introduced the concept of "vibrational Wannier function" (or something like that). You may want to browse the literature and report to us if you find anything meaningful/interesting. I maintain, though, that the process you want to automate can be automated using IFC as well. Cheers - Stefano<div><br><div><div>On Dec 8, 2009, at 4:07 PM, Derek Stewart wrote:</div><br class="Apple-interchange-newline"><blockquote type="cite"><div>Hi Miguel,<br><br>Thank you for your quick response and advice. I agree that with the <br>cheap cost of calculating phonon points once you have the IFC, a visual <br>inspection of the plot is usually enough to order the phonon dispersion <br>along a given symmetry line in the Brillouin Zone.<br><br>However, I would like to be able to sort the phonon frequencies for a <br>large number of q-vectors in the Brillouin zone (not just restricted to <br>a single symmetry line) and for this it would be very helpful if I can <br>automate the process.<br><br>I know that for electronic bands, it is possible to determine the <br>symmetry character of a given electronic band using sym_band.f90. Would <br>it be possible to use the same subroutines to determine the symmetry <br>character of the phonon bands? I could then sort based on this output. <br>If anyone has some thoughts on this, I would be very interested.<br><br>Thanks,<br><br>Derek<br><br>################################<br>Derek Stewart, Ph. D.<br>Scientific Computation Associate<br>** New Webpage **<br><a href="http://sites.google.com/site/dft4nano/">http://sites.google.com/site/dft4nano/</a><br>250 Duffield Hall<br>Cornell Nanoscale Facility (CNF)<br>Ithaca, NY 14853<br>stewart (at) cnf.cornell.edu<br>(607) 255-2856<br><br><br><br><br>Miguel Martínez wrote:<br><blockquote type="cite">Dear Derek,<br></blockquote><blockquote type="cite"><br></blockquote><blockquote type="cite">I recently discovered that plotband.x is also able to plot phonon bands<br></blockquote><blockquote type="cite">as well as band structures. Just set all the references to 0. In any<br></blockquote><blockquote type="cite">case, if you have the IFC you shouldn't have issues distinguishing<br></blockquote><blockquote type="cite">crossing from anticrossing. Adding more points to the dispersion bands<br></blockquote><blockquote type="cite">is almost free, after all. At least it is in the smallish systems I've<br></blockquote><blockquote type="cite">done phonon calculations for.<br></blockquote><blockquote type="cite"><br></blockquote><blockquote type="cite">Regards,<br></blockquote><blockquote type="cite"><br></blockquote><blockquote type="cite">Miguel<br></blockquote><blockquote type="cite"><br></blockquote><blockquote type="cite">On Mon, 07 Dec 2009 13:42:50 -0500 Derek Stewart<br></blockquote><blockquote type="cite"><stewart@cnf.cornell.edu> wrote:<br></blockquote><blockquote type="cite"><br></blockquote><blockquote type="cite"><blockquote type="cite">Hi everyone,<br></blockquote></blockquote><blockquote type="cite"><blockquote type="cite"><br></blockquote></blockquote><blockquote type="cite"><blockquote type="cite">I was wondering if anyone has written a script or program to sort the <br></blockquote></blockquote><blockquote type="cite"><blockquote type="cite">phonon frequencies based on their band index or branch. This would<br></blockquote></blockquote><blockquote type="cite"><blockquote type="cite">be very helpful for both plotting and post-analysis. Currently when<br></blockquote></blockquote><blockquote type="cite"><blockquote type="cite">you use matdyn for a given set of q-vectors, it prints out the phonon <br></blockquote></blockquote><blockquote type="cite"><blockquote type="cite">frequencies in order from lowest to highest. However, this does not <br></blockquote></blockquote><blockquote type="cite"><blockquote type="cite">take into account the possibility of band crossings which can lead to <br></blockquote></blockquote><blockquote type="cite"><blockquote type="cite">changes in the order of the bands. Matdyn also prints out the <br></blockquote></blockquote><blockquote type="cite"><blockquote type="cite">eigenvectors for the phonons so it should be possible to analyze this <br></blockquote></blockquote><blockquote type="cite"><blockquote type="cite">and then sort them. If someone has already addressed this issue, I <br></blockquote></blockquote><blockquote type="cite"><blockquote type="cite">would be very interested in any tools that can handle this.<br></blockquote></blockquote><blockquote type="cite"><blockquote type="cite"><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"><blockquote type="cite">Derek<br></blockquote></blockquote><blockquote type="cite"><blockquote type="cite"><br></blockquote></blockquote><blockquote type="cite"><blockquote type="cite">################################<br></blockquote></blockquote><blockquote type="cite"><blockquote type="cite">Derek Stewart, Ph. D.<br></blockquote></blockquote><blockquote type="cite"><blockquote type="cite">Senior Research Associate<br></blockquote></blockquote><blockquote type="cite"><blockquote type="cite">** New Webpage **<br></blockquote></blockquote><blockquote type="cite"><blockquote type="cite">http://sites.google.com/site/dft4nano/<br></blockquote></blockquote><blockquote type="cite"><blockquote type="cite">250 Duffield Hall<br></blockquote></blockquote><blockquote type="cite"><blockquote type="cite">Cornell Nanoscale Facility (CNF)<br></blockquote></blockquote><blockquote type="cite"><blockquote type="cite">Ithaca, NY 14853<br></blockquote></blockquote><blockquote type="cite"><blockquote type="cite">stewart (at) cnf.cornell.edu<br></blockquote></blockquote><blockquote type="cite"><blockquote type="cite">(607) 255-2856<br></blockquote></blockquote><blockquote type="cite"><blockquote type="cite"><br></blockquote></blockquote><blockquote type="cite"><blockquote type="cite"><br></blockquote></blockquote><blockquote type="cite"><blockquote type="cite"><br></blockquote></blockquote><blockquote type="cite"><blockquote type="cite"><br></blockquote></blockquote><blockquote type="cite"><blockquote type="cite"><br></blockquote></blockquote><blockquote type="cite"><blockquote type="cite"><br></blockquote></blockquote><br><br>_______________________________________________<br>Pw_forum mailing list<br>Pw_forum@pwscf.org<br>http://www.democritos.it/mailman/listinfo/pw_forum<br></div></blockquote></div><br><div>
<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; "><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"></span><br class="Apple-interchange-newline">
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