<html><body style="word-wrap: break-word; -webkit-nbsp-mode: space; -webkit-line-break: after-white-space; ">Dear Jonathan,<div><br></div><div>Thanks a lot for the clarification. </div><div>Indeed, I can obtain a good hr.dat file in other examples. </div><div><br></div><div>Best regards,</div><div><br></div><div>Jianxin<br><div><br></div><div><br></div><div><br><div><div><div>On Aug 1, 2010, at 12:32 PM, Jonathan Yates wrote:</div><br class="Apple-interchange-newline"><blockquote type="cite"><div>Jianxin,<br><br> Example01 is unusual in that there is no *.eig file to contain the eigenvalues.<br>This means that wannier90 does not know anything about the Hamiltonian in the Bloch basis - so it can't transform the Hamiltonian to the wannier basis. So for example if you tried to plot an interpolated band structure wannier90 would refuse to do it, and tell you the eig file was required. It seems that for hr_plot we forgot to include this check, so what you see as *** is just uninitialised data (junk).<br><br> In general you will always have an eig file (eg if you used pwscf, abinit, wien2k or one of the other codes with a wannier90 interface). Indeed all of the other examples will have an eig file (or will cause one to be generated), so you should get a good hr.dat file from the other examples.<br><br> Thanks for the pointing this out (fix is minor, and will be done in the next release)<br><br><br> Jonathan<br><br><br><br><br>On 1 Aug 2010, at 17:43, Jian-Xin Zhu wrote:<br><br><blockquote type="cite">Dear All,<br></blockquote><blockquote type="cite"><br></blockquote><blockquote type="cite">I just got into the examples/example01 in wannier90-1.2.<br></blockquote><blockquote type="cite">The code runs fine. If I simply add a few lines at the end<br></blockquote><blockquote type="cite">of gaas.win<br></blockquote><blockquote type="cite"><br></blockquote><blockquote type="cite">wannier_plot = true<br></blockquote><blockquote type="cite">wannier_plot_list = 1<br></blockquote><blockquote type="cite">hr_plot = true<br></blockquote><blockquote type="cite">#restart = wannierise<br></blockquote><blockquote type="cite"><br></blockquote><blockquote type="cite">and re-do<br></blockquote><blockquote type="cite">wannier90.x gaas<br></blockquote><blockquote type="cite"><br></blockquote><blockquote type="cite">a file gaas_hr.dat is created.<br></blockquote><blockquote type="cite"><br></blockquote><blockquote type="cite">However, after I open it, I see something strange --- there are many <br></blockquote><blockquote type="cite">"*" in the rightmost column.<br></blockquote><blockquote type="cite">Some portion of the content in file gaas_hr.dat file is shown below.<br></blockquote><blockquote type="cite"><br></blockquote><blockquote type="cite"><br></blockquote><blockquote type="cite"><br></blockquote><blockquote type="cite"> written on 1Aug2010 at 09:37:46<br></blockquote><blockquote type="cite"> 4<br></blockquote><blockquote type="cite"> 19<br></blockquote><blockquote type="cite"> 6 2 2 6 2 6 2 2 2 1 2 2 2 <br></blockquote><blockquote type="cite">6 2<br></blockquote><blockquote type="cite"> 6 2 2 6<br></blockquote><blockquote type="cite"> -1 -1 1 1 1************************<br></blockquote><br>-- <br>Department of Materials, University of Oxford, Parks Road, Oxford, OX1 3PH, UK<br>tel: +44 (0)1865 612797 <a href="http://users.ox.ac.uk/~oums0549/">http://users.ox.ac.uk/~oums0549/</a><br><br>_______________________________________________<br>Wannier mailing list<br><a href="mailto:Wannier@quantum-espresso.org">Wannier@quantum-espresso.org</a><br>http://www.democritos.it/mailman/listinfo/wannier<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-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: 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: 12px; 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: 12px; 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="font-size: medium; "><div><div>-- </div><div>################################</div><div>Jian-Xin Zhu, Ph.D</div><div>Theoretical Division, MS B262</div><div>Los Alamos National Laboratory</div><div>Los Alamos, New Mexico 87545</div><div>Phone: (505) 667 2363</div><div>Fax: (505) 665 4063</div><div>Email (main): <a href="mailto:jxzhu@lanl.gov">jxzhu@lanl.gov</a></div><div>Email (backup): <a href="mailto:physjxzhu@gmail.com">physjxzhu@gmail.com</a></div><div>URL: <a href="http://theory.lanl.gov/">http://theory.lanl.gov</a></div><div>################################</div></div><div><br></div></div></div></div></span></div></span></div></span></div></div></div></div></body></html>