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Dear Professor Sclauzero,<div><br></div><div>Thanks very much for this important piece of information,</div><div><br></div><div>Elie<br><br><div><hr id="stopSpelling">From: gabriele.sclauzero@epfl.ch<br>Date: Mon, 5 Dec 2011 08:56:34 +0100<br>To: pw_forum@pwscf.org<br>Subject: Re: [Pw_forum] band structure for a 72 C atom supercell<br><br>
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<meta name="Generator" content="Microsoft SafeHTML">Dear Elie and Huang,<div><br><div><div>Il giorno 04/dic/2011, alle ore 09.51, lfhuang ha scritto:</div><br class="ecxApple-interchange-newline"><blockquote><span class="ecxApple-style-span" style="border-collapse:separate;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;font-size:medium"><div id="ecxsend_mail" style="font-family:'Courier New';background-image:initial;background-attachment:initial;background-origin:initial;background-clip:initial;background-color:rgb(255, 255, 255);color:rgb(0, 0, 0);z-index:auto"><div style="color:rgb(0, 0, 0);font-family:'Courier New';font-size:14px;line-height:21px">Dear Elie:<span class="ecxApple-converted-space"> </span><br>This problem is just caused by the fact that the bands at each k point are not sorted according to their symmetry. </div></div></span></blockquote><div><br></div><div>The bands from pw.x are sorted according to their energy eigenvalue, if you want them sorted "by symmetry" you need to use bands.x after the nscf run.</div><div>Please have a look at Doc/INPUT_BANDS.txt, the input is very simple. You can choose between two different "sorting" algorithms, one built directly upon symmetry properties of the wavefunctions, and another which uses the overlaps between wavefunctions at neighboring k-points.</div><div><br></div><blockquote><span class="ecxApple-style-span" style="border-collapse:separate;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;font-size:medium"><div id="ecxsend_mail" style="font-family:'Courier New';background-image:initial;background-attachment:initial;background-origin:initial;background-clip:initial;background-color:rgb(255, 255, 255);color:rgb(0, 0, 0);z-index:auto"><div style="color:rgb(0, 0, 0);font-family:'Courier New';font-size:14px;line-height:21px">It probably has been mentioned many times on this Forum.<span class="ecxApple-converted-space"> </span><br></div></div></span></blockquote><div><br></div>Indeed, it has.</div><div><br></div><div><blockquote><span class="ecxApple-style-span" style="border-collapse:separate;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;font-size:medium"><div id="ecxsend_mail" style="font-family:'Courier New';background-image:initial;background-attachment:initial;background-origin:initial;background-clip:initial;background-color:rgb(255, 255, 255);color:rgb(0, 0, 0);z-index:auto"><div style="color:rgb(0, 0, 0);font-family:'Courier New';font-size:14px;line-height:21px"> I don't known whether the symmetry sorting of electronic band dispersions have been realized in QE. </div></div></span></blockquote><div><br></div><div>It is implemented in PP/sym_band.f90</div><div><br></div><div><br></div><div>Regards,</div><div><br></div><div><br></div><div>Gabriele</div><div><br></div><blockquote><span class="ecxApple-style-span" style="border-collapse:separate;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;font-size:medium"><div id="ecxsend_mail" style="font-family:'Courier New';background-image:initial;background-attachment:initial;background-origin:initial;background-clip:initial;background-color:rgb(255, 255, 255);color:rgb(0, 0, 0);z-index:auto"><div style="color:rgb(0, 0, 0);font-family:'Courier New';font-size:14px;line-height:21px">If not, I may do this job when time permits.<span class="ecxApple-converted-space"> </span><br><br>Hope this be of some use to you.<span class="ecxApple-converted-space"> </span><br><br>Best Wishes!<span class="ecxApple-converted-space"> </span><br><br>Yours Sincerely,<span class="ecxApple-converted-space"> </span><br>L. F. Huang<span class="ecxApple-converted-space"> </span><br><br>------<span class="ecxApple-converted-space"> </span><br>======================================================================<span class="ecxApple-converted-space"> </span><br>L.F.Huang £¨»ÆÁ¼·æ£©, Electronic Structure and Phonon Physics<span class="ecxApple-converted-space"> </span><br>======================================================================<span class="ecxApple-converted-space"> </span><br>Add: Research Laboratory for Computational Materials Sciences,<span class="ecxApple-converted-space"> </span><br>Instutue of Solid State Physics,the Chinese Academy of Sciences,<span class="ecxApple-converted-space"> </span><br>P.O.Box 1129, Hefei 230031, P.R.China<span class="ecxApple-converted-space"> </span><br>Tel: 86-551-5591440(office)<span class="ecxApple-converted-space"> </span><br>Fax: 86-551-5591434<span class="ecxApple-converted-space"> </span><br>======================================================================<span class="ecxApple-converted-space"> </span><br></div>_______________________________________________<br>Pw_forum mailing list<br><a href="mailto:Pw_forum@pwscf.org" style="color:rgb(153, 153, 153)">Pw_forum@pwscf.org</a><br><a href="http://www.democritos.it/mailman/listinfo/pw_forum" style="color:rgb(153, 153, 153)" target="_blank">http://www.democritos.it/mailman/listinfo/pw_forum</a><br></div></span></blockquote></div><br><div>
<span class="ecxApple-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-align:auto;text-indent:0px;text-transform:none;white-space:normal;widows:2;word-spacing:0px"><span class="ecxApple-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"><span class="ecxApple-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"><div style="word-wrap:break-word"><span class="ecxApple-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"><div style="word-wrap:break-word"><span class="ecxApple-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"><div style="word-wrap:break-word"><span class="ecxApple-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"><div style="word-wrap:break-word"><span class="ecxApple-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"><div style="word-wrap:break-word"><div><span class="ecxApple-style-span" style="color:rgb(126, 126, 126);font-size:16px;font-style:italic"><br class="ecxApple-interchange-newline">¡ì Gabriele Sclauzero, EPFL SB ITP CSEA</span></div><div><font class="ecxApple-style-span" color="#7E7E7E"><i> PH H2 462, Station 3, CH-1015 Lausanne</i></font></div></div></span><br class="ecxApple-interchange-newline"></div></span><br class="ecxApple-interchange-newline"></div></span><br class="ecxApple-interchange-newline"></div></span><br class="ecxApple-interchange-newline"></div></span><br class="ecxApple-interchange-newline"></span><br class="ecxApple-interchange-newline"></span>
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