<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="">Dear Neelam,<div class=""><br class=""></div><div class="">The result you got is not related to the pseudopotential but to the functional you used or to the structure. </div><div class=""><br class=""></div><div class="">We calculated some properties of Zn(1-x)Cd(x)Sb some years ago (FYI: CALPHAD: Computer Coupling of Phase Diagrams and Thermochemistry 35 (2011) 639–642).</div><div class=""><br class=""></div><div class="">We got a band gap of about 0.18 eV with PBE and NC-PSP. First: are you sure your structure is the good one? You should have a small band gap around 0.2 eV…</div><div class=""><br class=""></div><div class="">I guess that, in the works you are referring to, the people were using a different strategy to get a higher band gap: DFT+U? Hybrid functional? TBm-BJ potential?</div><div class=""><br class=""></div><div class="">Best,</div><div class="">Pascal</div><div class=""><br class=""></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 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 dir="auto" style="text-align: start; text-indent: 0px; word-wrap: break-word; -webkit-nbsp-mode: space; line-break: after-white-space;" class=""><div class="" style="caret-color: rgb(0, 0, 0); color: rgb(0, 0, 0); letter-spacing: normal; text-transform: none; white-space: normal; word-spacing: 0px; text-decoration: none; -webkit-text-stroke-width: 0px;"><span class="" style="font-size: 16pt; font-family: Mistral;">Pascal Boulet</span></div><div class="" style="caret-color: rgb(0, 0, 0); color: rgb(0, 0, 0); letter-spacing: normal; text-transform: none; white-space: normal; word-spacing: 0px; text-decoration: none; -webkit-text-stroke-width: 0px;"><font face="Lucida Handwriting" class=""><span class="" style="font-size: 21px;">—</span></font></div><div class="" style="caret-color: rgb(0, 0, 0); color: rgb(0, 0, 0); letter-spacing: normal; text-transform: none; white-space: normal; word-spacing: 0px; text-decoration: none; -webkit-text-stroke-width: 0px;"><em class="" style="color: rgb(34, 187, 234); font-family: verdana; font-size: 11px; line-height: 22px;">Professor in computational materials - DEPARTMENT OF CHEMISTRY</em></div><div class=""><div class="" style="caret-color: rgb(0, 0, 0); color: rgb(0, 0, 0); letter-spacing: normal; text-transform: none; white-space: normal; word-spacing: 0px; text-decoration: none; -webkit-text-stroke-width: 0px; font-family: Tahoma, Verdana, Arial, Helvetica, sans-serif; font-size: 15px; line-height: 22px;"><span class="" style="font-size: 11px; font-family: verdana;">University of Aix-Marseille </span><span class="" style="font-size: 11px; font-family: verdana;">- Avenue Escadrille Normandie Niemen - F-13013 Marseille - FRANCE</span></div><div class="" style="caret-color: rgb(0, 0, 0); color: rgb(0, 0, 0); letter-spacing: normal; text-transform: none; white-space: normal; word-spacing: 0px; text-decoration: none; -webkit-text-stroke-width: 0px; font-family: Tahoma, Verdana, Arial, Helvetica, sans-serif; font-size: 15px; line-height: 22px;"><span class="" style="font-size: 11px; font-family: verdana;">Tél: +33(0)4 13 55 18 10 - Fax : +33(0)4 13 55 18 50</span></div><div class="" style="caret-color: rgb(0, 0, 0); color: rgb(0, 0, 0); letter-spacing: normal; text-transform: none; white-space: normal; word-spacing: 0px; text-decoration: none; -webkit-text-stroke-width: 0px;"><font face="verdana" class=""><span class="" style="font-size: 12px; line-height: 22px;">Email : </span></font><font color="#22bbea" face="verdana" class=""><span style="font-size: 12px; line-height: 20px;" class=""><a href="mailto:pascal.boulet@univ-amu.fr" class="">pascal.boulet@univ-amu.fr</a></span></font></div><div class="" style="font-size: 14px;"><br class=""></div></div></div></div></div></div></div></div></div><br class="Apple-interchange-newline"><br class="Apple-interchange-newline">
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<div><br class=""><blockquote type="cite" class=""><div class="">Le 8 mai 2020 à 13:10, Neelam Swarnkar <<a href="mailto:neelamswarnkar35@gmail.com" class="">neelamswarnkar35@gmail.com</a>> a écrit :</div><br class="Apple-interchange-newline"><div class=""><meta http-equiv="Content-Type" content="text/html; charset=utf-8" class=""><div dir="auto" class=""></div><br class=""><div class="gmail_quote"><div dir="ltr" class="gmail_attr">---------- Forwarded message ---------<br class="">From: <strong class="gmail_sendername" dir="auto">Paolo Giannozzi</strong> <span dir="ltr" class=""><<a href="mailto:p.giannozzi@gmail.com" class="">p.giannozzi@gmail.com</a>></span><br class="">Date: Fri, May 8, 2020, 2:23 PM<br class="">Subject: Re: Problem in band gap calculation<br class="">To: Neelam Swarnkar <<a href="mailto:neelamswarnkar35@gmail.com" class="">neelamswarnkar35@gmail.com</a>><br class=""></div><br class=""><br class=""><div dir="ltr" class="">Please write to the mailing list, not to me<br class=""></div><br class=""><div class="gmail_quote"><div dir="ltr" class="gmail_attr">On Fri, May 8, 2020 at 10:24 AM Neelam Swarnkar <<a href="mailto:neelamswarnkar35@gmail.com" target="_blank" rel="noreferrer" class="">neelamswarnkar35@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 dir="ltr" class=""><div class="">Dear Owner</div><div class=""><br class=""></div><div class="">I am new in Quantum espresso calculation, I want to calculate band gap of semiconductor type of material ZnSb , but by using PAW PBE pseudopotential file, i am getting the band gap like a metal material mean band gap overlapped. <br class=""></div><div class=""><br class=""></div><div class="">So i think , i have taken wrong pseudopotential.</div><div class=""><br class=""></div><div class="">many other author reported the band gap of ZnSb=0.72 eV or in other paper it is =0.53 to 0.61eV <br class=""></div><div class=""><br class=""></div><div class="">so, please suggest me, what type of pseudopotential have to choose for semiconductor band gap calculation.</div><div class=""><br class=""></div><div class="">Regards</div><div class=""><br class=""></div><div class="">Neelam Swarnkar</div><div class="">Phd scholar</div><div class=""><br class=""></div></div><div dir="auto" class=""></div><br class=""><div class="gmail_quote"><div dir="ltr" class="gmail_attr">On Fri, May 8, 2020, 1:37 PM Paolo Giannozzi <<a href="mailto:p.giannozzi@gmail.com" target="_blank" rel="noreferrer" class="">p.giannozzi@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 dir="ltr" class="">I have already answered and you ignored my message: DO NOT SEND LARGE ATTACHMENTS, IN PARTICULAR DO NOT SEND PAPERS. <br class=""></div><br class=""><div class="gmail_quote"><div dir="ltr" class="gmail_attr">On Fri, May 8, 2020 at 9:53 AM Neelam Swarnkar <<a href="mailto:neelamswarnkar35@gmail.com" rel="noreferrer noreferrer" target="_blank" class="">neelamswarnkar35@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 dir="auto" class="">Dear owner<div dir="auto" class=""><br class=""></div><div dir="auto" class="">Please , permit me to send mail in this group.</div></div>
</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>
</blockquote></div>
</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>
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