<html><head><meta http-equiv="Content-Type" content="text/html; charset=utf-8"></head><body style="word-wrap: break-word; -webkit-nbsp-mode: space; line-break: after-white-space;" class="">Hi Paolo, <div class=""><br class=""></div><div class="">Hope you are safe and well. </div><div class=""><br class=""></div><div class="">Thanks for your response and solutions! It seems the ordering of G-vectors is very sensitive to the lattice symmetry. </div><div class=""><br class=""></div><div class="">Cheers,</div><div class="">Jung-Hoon</div><div class=""><div class="">
<div dir="auto" style="caret-color: rgb(0, 0, 0); color: rgb(0, 0, 0); letter-spacing: normal; text-align: start; text-indent: 0px; text-transform: none; white-space: normal; word-spacing: 0px; -webkit-text-stroke-width: 0px; text-decoration: none; word-wrap: break-word; -webkit-nbsp-mode: space; line-break: after-white-space;" class=""><div dir="auto" style="caret-color: rgb(0, 0, 0); color: rgb(0, 0, 0); letter-spacing: normal; text-align: start; text-indent: 0px; text-transform: none; white-space: normal; word-spacing: 0px; -webkit-text-stroke-width: 0px; text-decoration: none; word-wrap: break-word; -webkit-nbsp-mode: space; line-break: after-white-space;" class=""><div dir="auto" style="caret-color: rgb(0, 0, 0); color: rgb(0, 0, 0); letter-spacing: normal; text-align: start; text-indent: 0px; text-transform: none; white-space: normal; word-spacing: 0px; -webkit-text-stroke-width: 0px; text-decoration: none; word-wrap: break-word; -webkit-nbsp-mode: space; line-break: after-white-space;" class=""><div>--<br class="">Jung-Hoon Lee, Ph. D.<br class=""><br class="">Senior Research Scientist<br class="">Computational Science Research Center<br class="">Korea Institute of Science and Technology (KIST)<br class=""><br class=""><a href="mailto:jhlee84@kist.re.kr" class="">Email: jhlee84@kist.re.kr</a></div><div><a href="https://sites.google.com/site/junghoonleedavid/" class="">https://sites.google.com/site/junghoonleedavid/</a></div></div></div></div>
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<div><br class=""><blockquote type="cite" class=""><div class="">25 Sep 2020 22:31, Paolo Giannozzi <<a href="mailto:p.giannozzi@gmail.com" class="">p.giannozzi@gmail.com</a>> 작성:</div><br class="Apple-interchange-newline"><div class=""><div dir="ltr" class=""><div class="">Hi, I think I have found the problem, but the solution is not straightforward. Some explanations here: <a href="https://gitlab.com/QEF/q-e/-/issues/230" class="">https://gitlab.com/QEF/q-e/-/issues/230</a></div><div class="">If the correct value of "ibrav" works for you, keep using it and ignore the problem. Solving it will take some time and effort. Thank you for reporting this<br class=""></div><div class=""><br class=""></div><div class="">Paolo<br class=""></div></div><br class=""><div class="gmail_quote"><div dir="ltr" class="gmail_attr">On Thu, Sep 24, 2020 at 4:38 AM Jung-Hoon Lee <<a href="mailto:jhlee.david@gmail.com" class="">jhlee.david@gmail.com</a>> wrote:<br class=""></div><blockquote class="gmail_quote" style="margin:0px 0px 0px 0.8ex;border-left:1px solid rgb(204,204,204);padding-left:1ex"><div style="overflow-wrap: break-word;" class="">Dear Paolo, <div class=""><br class=""></div><div class="">Thanks for your response. </div><div class=""><div class=""><br class=""></div><div class="">When I change the cell parameter setting from ibrav =0 with CELL_PARAMETERS to ibrav = -5 with A,B,C,cosAB,cosBC,and cosAC, the problem is solved. It seems my previous cell parameter setting (ibrav=0 with CELL_PARAMETERS) is not enough to provide the correct bravais lattice information to QE code. Maybe not enough number of digits? But, I don’t still understand why this different setting gives such a large eigenvalue difference. </div><div class=""><br class=""></div><div class="">Cheers,</div><div class="">Jung-Hoon</div><div class=""> <br class=""><div class="">
<div dir="auto" style="letter-spacing: normal; text-align: start; text-indent: 0px; text-transform: none; white-space: normal; word-spacing: 0px; text-decoration: none;" class=""><div dir="auto" style="letter-spacing: normal; text-align: start; text-indent: 0px; text-transform: none; white-space: normal; word-spacing: 0px; text-decoration: none;" class=""><div dir="auto" style="letter-spacing: normal; text-align: start; text-indent: 0px; text-transform: none; white-space: normal; word-spacing: 0px; text-decoration: none;" class=""><div class="">--<br class="">Jung-Hoon Lee, Ph. D.<br class=""><br class="">Senior Research Scientist<br class="">Computational Science Research Center<br class="">Korea Institute of Science and Technology (KIST)<br class=""><br class=""><a href="mailto:jhlee84@kist.re.kr" target="_blank" class="">Email: jhlee84@kist.re.kr</a></div><div class=""><a href="https://sites.google.com/site/junghoonleedavid/" target="_blank" class="">https://sites.google.com/site/junghoonleedavid/</a></div></div></div></div>
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<div class=""><br class=""><blockquote type="cite" class=""><div class="">2020. 9. 24. 02:48, Paolo Giannozzi <<a href="mailto:p.giannozzi@gmail.com" target="_blank" class="">p.giannozzi@gmail.com</a>> 작성:</div><br class=""><div class=""><div dir="ltr" class=""><div class="">Very strange. There is clearly something not right going on: notice the "negative charge", that should not exist for norm-conserving PP's.</div><div class=""><br class=""></div><div class="">Paolo<br class=""></div></div><br class=""><div class="gmail_quote"><div dir="ltr" class="gmail_attr">On Wed, Sep 23, 2020 at 10:08 AM Jung-Hoon Lee <<a href="mailto:jhlee.david@gmail.com" target="_blank" class="">jhlee.david@gmail.com</a>> wrote:<br class=""></div><blockquote class="gmail_quote" style="margin:0px 0px 0px 0.8ex;border-left:1px solid rgb(204,204,204);padding-left:1ex"><div class="">Dear Developers, <div class=""><br class=""></div><div class="">I’ve been trying to compute the band structure of UIO66 MOF. Interestingly, however, the computed eigenvalues obtained from ‘bands’ calculation are very different from those obtained from ’scf’ calculation as attached. Since the band gap is at the gamma point I’ve compared eigenvalues at the gamma point. The band gap difference at the gamma point is about about 2.4 eV. This is very strange…could you take a look at input and out files? </div><div class=""><br class=""></div><div class="">Thank you, in advance, for your help. </div><div class=""><br class=""></div><div class="">Cheers,</div><div class="">Jung-Hoon</div><div class=""><br class=""></div><div class=""></div></div><div class=""><div class=""></div></div><div class=""><div class=""></div></div><div class=""><div class=""></div></div><div class=""><div class=""><br class=""><div class="">
<div dir="auto" style="letter-spacing:normal;text-align:start;text-indent:0px;text-transform:none;white-space:normal;word-spacing:0px;text-decoration:none" class=""><div dir="auto" style="letter-spacing:normal;text-align:start;text-indent:0px;text-transform:none;white-space:normal;word-spacing:0px;text-decoration:none" class=""><div dir="auto" style="letter-spacing:normal;text-align:start;text-indent:0px;text-transform:none;white-space:normal;word-spacing:0px;text-decoration:none" class=""><div class="">--<br class="">Jung-Hoon Lee, Ph. D.<br class=""><br class="">Senior Research Scientist<br class="">Computational Science Research Center<br class="">Korea Institute of Science and Technology (KIST)<br class=""><br class=""><a href="mailto:jhlee84@kist.re.kr" target="_blank" class="">Email: jhlee84@kist.re.kr</a></div><div class=""><a href="https://sites.google.com/site/junghoonleedavid/" target="_blank" class="">https://sites.google.com/site/junghoonleedavid/</a></div></div></div></div>
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</blockquote></div><br clear="all" class=""><br class="">-- <br class=""><div dir="ltr" class=""><div dir="ltr" class=""><div class=""><div dir="ltr" class=""><div class="">Paolo Giannozzi, Dip. Scienze Matematiche Informatiche e Fisiche,<br class="">Univ. Udine, via delle Scienze 208, 33100 Udine, Italy<br class="">Phone +39-0432-558216, fax +39-0432-558222<br class=""><br class=""></div></div></div></div></div>
</div></blockquote></div><br class=""></div></div></div></blockquote></div><br clear="all" class=""><br class="">-- <br class=""><div dir="ltr" class="gmail_signature"><div dir="ltr" class=""><div class=""><div dir="ltr" class=""><div class="">Paolo Giannozzi, Dip. Scienze Matematiche Informatiche e Fisiche,<br class="">Univ. Udine, via delle Scienze 208, 33100 Udine, Italy<br class="">Phone +39-0432-558216, fax +39-0432-558222<br class=""><br class=""></div></div></div></div></div>
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