<html><head><meta http-equiv="Content-Type" content="text/html; charset=us-ascii"></head><body style="word-wrap: break-word; -webkit-nbsp-mode: space; line-break: after-white-space;" class="">in the Dropbox file there is only the band structure plot, please provide also the input files<div class="">Giovanni<br class=""><div><br class=""><blockquote type="cite" class=""><div class="">On 16 Apr 2019, at 11:38, Kenan Song <<a href="mailto:kenan.song@kaust.edu.sa" class="">kenan.song@kaust.edu.sa</a>> wrote:</div><br class="Apple-interchange-newline"><div class=""><div dir="ltr" class=""><div class="">Dear Dr. Cantele,</div><div class=""><br class=""></div><div class="">Thank you for the reply.</div><div class=""><br class=""></div><div class="">I have already compressed my files and share it with you through dropbox. Would you please have a look at it and give me some suggestions? Thank you very much for your help.</div><div class=""><br class=""></div><div class="">Kind regards,</div><div class=""><br class=""></div><div class="">Kenan Song<br class=""></div></div><br class=""><div class="gmail_quote"><div dir="ltr" class="gmail_attr">On Tue, Apr 16, 2019 at 10:58 AM Giovanni Cantele <<a href="mailto:giovanni.cantele@spin.cnr.it" class="">giovanni.cantele@spin.cnr.it</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 Kenan,<div class=""><br class=""></div><div class="">unfortunately, it is not that easy to get access to the files that you tried to share one by one through Dropbox (Dropbox asks to request access). It would be much</div><div class="">more efficient to zip them in a single file.</div><div class=""><br class=""></div><div class="">Maybe, after providing the input files, it would be much easier to answer you question. It would be quite important to understand what are the differences</div><div class="">you find between the VASP and the QE band structure. Indeed, if you get completely different bands, it should be quite unlikely that this can be attributed</div><div class="">to the pseudo potentials. Maybe one of the two calculations has a wrong setup. A plot of the two band structures together with the input files would be</div><div class="">helpful in this respect.</div><div class=""><br class=""></div><div class="">Giovanni<br class=""><div class=""><br class=""><blockquote type="cite" class=""><div class="">On 15 Apr 2019, at 21:24, Kenan Song <<a href="mailto:kenan.song@kaust.edu.sa" target="_blank" class="">kenan.song@kaust.edu.sa</a>> wrote:</div><br class="gmail-m_1262222917917356655Apple-interchange-newline"><div class=""><div dir="ltr" class=""><div class="">Dear All,</div><div class=""><br class=""></div><div class="">I am trying to use Quantum Espresso (QE) to compute Graphene/Co system. However, QE gives me a quite different
band structure from that given by VASP. I think that I did not choose
the proper pseudopotential to describe this system. I upload my computational files into dropbox so that you could refer to them through the dropbox.<br class=""></div><div class=""><br class=""></div><div class="">Would anyone please help me double check my input files from QE and see whether
the problem comes from the pseudopotential or something else? If the
problem mainly comes from the pseudopotential, would anyone please
recommend a proper pseudopotential for Graphene/Co system to me? Thank
you very much for your help.</div><div class=""><br class=""></div><div class="">Kind regards,</div><div class=""><br class=""></div><div class="">Kenan Song</div></div>
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<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 style="text-align:start;text-indent:0px" class=""><div style="text-align:start;text-indent:0px" class=""><span style="letter-spacing: normal; text-transform: none; white-space: normal; word-spacing: 0px;" class="">-- <br class=""><br class="">Giovanni Cantele, PhD</span></div><div style="text-align:start;text-indent:0px" class=""><span style="letter-spacing: normal; text-transform: none; white-space: normal; word-spacing: 0px;" class=""><br class="">CNR-SPIN<br class="">c/o Dipartimento di Fisica<br class="">Universita' di Napoli "Federico II"<br class="">Complesso Universitario M. S. Angelo - Ed. 6<br class="">Via Cintia, I-80126, Napoli, Italy</span></div><div style="text-align:start;text-indent:0px" class=""><span style="letter-spacing: normal; text-transform: none; white-space: normal; word-spacing: 0px;" class=""><br class=""><a href="mailto:giovanni.cantele@spin.cnr.it" target="_blank" class="">e-mail: giovanni.cantele@spin.cnr.it</a></span></div><div style="text-align:start;text-indent:0px" class=""><span style="letter-spacing: normal; text-transform: none; white-space: normal; word-spacing: 0px;" class=""> <a href="mailto:gcantele@gmail.com" target="_blank" class="">gcantele@gmail.com</a><br class="">Phone: +39 081 676910<br class="">Skype contact: giocan74<br class="">Web page:<span class="gmail-m_1262222917917356655Apple-converted-space"> </span></span><a href="https://sites.google.com/view/giovanni-cantele" target="_blank" class="">https://sites.google.com/view/giovanni-cantele</a></div></div></div></div>
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<div class=""><hr class=""></div><font face="Arial" size="1" class="">This message and its contents, including attachments are intended solely for the original recipient. If you are not the intended recipient or have received this message in error, please notify me immediately and delete this message from your computer system. Any unauthorized use or distribution is prohibited. Please consider the environment before printing this email.</font>_______________________________________________<br class="">users mailing list<br class=""><a href="mailto:users@lists.quantum-espresso.org" class="">users@lists.quantum-espresso.org</a><br class="">https://lists.quantum-espresso.org/mailman/listinfo/users</div></blockquote></div><br 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 style="text-align: start; text-indent: 0px; word-wrap: break-word; -webkit-nbsp-mode: space; line-break: after-white-space;" class=""><div style="text-align: start; text-indent: 0px; word-wrap: break-word; -webkit-nbsp-mode: space; line-break: after-white-space;" class=""><span style="color: rgb(0, 0, 0); letter-spacing: normal; text-transform: none; white-space: normal; word-spacing: 0px; -webkit-text-stroke-width: 0px;" class="">-- <br class=""><br class="">Giovanni Cantele, PhD</span></div><div style="text-align: start; text-indent: 0px; word-wrap: break-word; -webkit-nbsp-mode: space; line-break: after-white-space;" class=""><span style="color: rgb(0, 0, 0); letter-spacing: normal; text-transform: none; white-space: normal; word-spacing: 0px; -webkit-text-stroke-width: 0px;" class=""><br class="">CNR-SPIN<br class="">c/o Dipartimento di Fisica<br class="">Universita' di Napoli "Federico II"<br class="">Complesso Universitario M. S. Angelo - Ed. 6<br class="">Via Cintia, I-80126, Napoli, Italy</span></div><div style="text-align: start; text-indent: 0px; word-wrap: break-word; -webkit-nbsp-mode: space; line-break: after-white-space;" class=""><span style="color: rgb(0, 0, 0); letter-spacing: normal; text-transform: none; white-space: normal; word-spacing: 0px; -webkit-text-stroke-width: 0px;" class=""><br class=""><a href="mailto:giovanni.cantele@spin.cnr.it" class="">e-mail: giovanni.cantele@spin.cnr.it</a></span></div><div style="text-align: start; text-indent: 0px; word-wrap: break-word; -webkit-nbsp-mode: space; line-break: after-white-space;" class=""><span style="color: rgb(0, 0, 0); letter-spacing: normal; text-transform: none; white-space: normal; word-spacing: 0px; -webkit-text-stroke-width: 0px;" class=""> <a href="mailto:gcantele@gmail.com" class="">gcantele@gmail.com</a><br class="">Phone: +39 081 676910<br class="">Skype contact: giocan74<br class="">Web page:<span class="Apple-converted-space"> </span></span><a href="https://sites.google.com/view/giovanni-cantele" class="">https://sites.google.com/view/giovanni-cantele</a></div></div></div></div>
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