<html><body style="word-wrap: break-word; -webkit-nbsp-mode: space; -webkit-line-break: after-white-space; "><div><br></div><div><div style="word-wrap: break-word; -webkit-nbsp-mode: space; -webkit-line-break: after-white-space; "><div apple-content-edited="true"><div>Hello,</div><div><br></div><div>I hope I am responding to the digest properly. Please feel free to correct me if I'm mistaken.</div><div><br></div><div>The odd thing about the band structure diagram error is that I get the error even when running on a single processor. </div><div><br class="webkit-block-placeholder"></div><div>Any thoughts here?</div><div><br></div><div>-Alexander Adler</div><div>Northwestern University - - Materials Science and Engineering Department</div><div><br class="webkit-block-placeholder"></div><br class="Apple-interchange-newline"></div><div><br><div>Begin forwarded message:</div><blockquote type="cite"><span class="Apple-style-span" style="color: rgb(0, 0, 0); ">Message: 6<br>Date: Sat, 6 Dec 2008 15:18:20 -0800 (PST)<br>From: Eyvaz Isaev <<a href="mailto:eyvaz_isaev@yahoo.com">eyvaz_isaev@yahoo.com</a>><br>Subject: Re: [Pw_forum] Band Structure Diagram Error (In2O3)<br>To: PWSCF Forum <<a href="mailto:pw_forum@pwscf.org">pw_forum@pwscf.org</a>><br>Message-ID: <<a href="mailto:45286.24997.qm@web65714.mail.ac4.yahoo.com">45286.24997.qm@web65714.mail.ac4.yahoo.com</a>><br>Content-Type: text/plain; charset=us-ascii<br><br>Dear Alexander,<br><br>I can suggest that you ask a large amount of CPUs. Try reducing <br>CPU number.<br><br>Bests,<br>Eyvaz.<br><br>-------------------------------------------------------------------<br>Prof. Eyvaz Isaev, <br>Theoretical Physics Department, Moscow State Institute of Steel & Alloys, Russia, <br>Department of Physics, Chemistry, and Biology (IFM), Linkoping University, Sweden <br>Condensed Matter Theory Group, Uppsala University, Sweden <br><a href="mailto:Eyvaz.Isaev@fysik.uu.se">Eyvaz.Isaev@fysik.uu.se</a>, <a href="mailto:isaev@ifm.liu.se">isaev@ifm.liu.se</a>, <a href="mailto:eyvaz_isaev@yahoo.com">eyvaz_isaev@yahoo.com</a><br><br><br>--- On Sun, 12/7/08, Alexander Adler <<a href="mailto:materialsman@gmail.com">materialsman@gmail.com</a>> wrote:<br><br><blockquote type="cite">From: Alexander Adler <<a href="mailto:materialsman@gmail.com">materialsman@gmail.com</a>><br></blockquote><blockquote type="cite">Subject: [Pw_forum] Band Structure Diagram Error (In2O3)<br></blockquote><blockquote type="cite">To: <a href="mailto:pw_forum@pwscf.org">pw_forum@pwscf.org</a><br></blockquote><blockquote type="cite">Date: Sunday, December 7, 2008, 1:48 AM<br></blockquote><blockquote type="cite">Hello everyone,<br></blockquote><blockquote type="cite"><br></blockquote><blockquote type="cite">I am trying to calculate the band structure for In2O3<br></blockquote><blockquote type="cite">(Bixbyite structure, Ia-3) using PWSCF.<br></blockquote><blockquote type="cite"><br></blockquote><blockquote type="cite">I am familiar with the examples for Carbon and Silicon and<br></blockquote><blockquote type="cite">have run them successfully; however, this one is giving me<br></blockquote><blockquote type="cite">trouble. I run the self-consistent input first as usual for<br></blockquote><blockquote type="cite">automatic generation of k-points (4x4x4). Then, I run the<br></blockquote><blockquote type="cite">.nscf calculation and attempt to sample the high-symmetry<br></blockquote><blockquote type="cite">bands:<br></blockquote><blockquote type="cite">H: 0.5, -0.5, 0.5<br></blockquote><blockquote type="cite">N: 0.25, 0.25, 0.25<br></blockquote><blockquote type="cite">P: 0, 0, 0.5<br></blockquote><blockquote type="cite"><br></blockquote><blockquote type="cite">However, I run into the error:<br></blockquote><blockquote type="cite">%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%<br></blockquote><blockquote type="cite"> task # 0<br></blockquote><blockquote type="cite"> from d_&_i : error # 1<br></blockquote><blockquote type="cite"> some nodes have no k-points<br></blockquote><blockquote type="cite">%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%<br></blockquote><blockquote type="cite"><br></blockquote><blockquote type="cite">After extensive searching and manipulation of how the<br></blockquote><blockquote type="cite">k-points are sampled, I cannot determine what is going<br></blockquote><blockquote type="cite">wrong.<br></blockquote><blockquote type="cite"><br></blockquote><blockquote type="cite">Any advice, links, or suggestions would be greatly<br></blockquote><blockquote type="cite">appreciated. Thanks in advance.<br></blockquote><blockquote type="cite"><br></blockquote><blockquote type="cite">Alexander Adler<br></blockquote><blockquote type="cite">Department of Materials Science<br></blockquote><blockquote type="cite">Northwestern University<br></blockquote><blockquote type="cite"><a href="mailto:materialsman@gmail.com_______________________________________________">materialsman@gmail.com_______________________________________________</a></blockquote><div><font class="Apple-style-span" color="#006312"><br></font></div></span></blockquote></div></div></div></body></html>