<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="">How about a good ol’ plot of the energy bands? SB<br class=""><div><br class=""><blockquote type="cite" class=""><div class="">On 10 Aug 2018, at 16:44, Chandler Bennett <<a href="mailto:mcbennet@ncsu.edu" class="">mcbennet@ncsu.edu</a>> wrote:</div><br class="Apple-interchange-newline"><div class=""><div dir="ltr" class="">Possibly it is being predicted as metallic, yes. What is the best/fastest strategy to confirm this in QE? <br class=""></div><br class=""><div class="gmail_quote"><div dir="ltr" class="">On Fri, Aug 10, 2018 at 10:41 AM Stefano Baroni <<a href="mailto:baroni@sissa.it" class="">baroni@sissa.it</a>> wrote:<br class=""></div><blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex"><div style="word-wrap:break-word;line-break:after-white-space" class="">Most likely because they are exceedingly large. are you sure that your system is an insulator? (both in Nature and in DFT!) — Stefano<br class=""><div class=""><br class=""><blockquote type="cite" class=""><div class="">On 10 Aug 2018, at 15:58, Chandler Bennett <<a href="mailto:mcbennet@ncsu.edu" target="_blank" class="">mcbennet@ncsu.edu</a>> wrote:</div><br class="m_5168664405997347511Apple-interchange-newline"><div class=""><div dir="ltr" class=""><div class="">I am attempting to run ph.x on a converged scf calculation (geometry taken from a converged vc-relax run).</div><div class=""><br class=""></div><div class="">However, for the dielectric tensor, I see the following</div><div class=""><br class=""></div><div class="">************************ 1.615397406741 -0.000000000000<br class=""> 1.211548055056************************ -0.000000000139<br class=""> 0.000000000121 0.000000000209 291.291652303297<br class=""></div><div class=""><br class=""></div><div class="">Can someone help me understand why some of the matrix elements are not being printed correctly?<br class=""></div><div class=""><br class=""> </div><div class=""><br class="">-- <br class=""><div dir="ltr" class="m_5168664405997347511gmail_signature"><div dir="ltr" class=""><div class=""><div dir="ltr" class=""><div class=""><div dir="ltr" class=""><div class=""><div dir="ltr" class=""><div class=""><div dir="ltr" class=""><div class=""><span style="font-weight:800" class=""><br class=""></span></div><font style="font-weight:bold" size="4" class="">Chandler Bennett</font><div class="">NCSU Department of Physics<br class=""></div><div class="">Partners III Building, Rm 133</div><div class="">Phone: (919) 291-6597</div><div class=""><div class=""><div class=""><div class=""><a href="mailto:mcbennet@ncsu.edu" target="_blank" class="">mcbennet@ncsu.edu</a></div><div class=""><br class=""></div></div></div></div></div></div></div></div></div></div></div></div></div></div></div></div>
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<div style="letter-spacing: normal; text-align: start; text-indent: 0px; text-transform: none; white-space: normal; word-spacing: 0px; word-wrap: break-word;" class=""><div style="text-align:start;text-indent:0px;word-wrap:break-word" class=""><div style="font-variant-ligatures:normal;font-variant-numeric:normal;font-variant-alternates:normal;font-variant-east-asian:normal;line-height:normal;text-align:start;text-indent:0px;word-wrap:break-word" class=""><div style="word-wrap:break-word" class=""><div style="word-wrap:break-word" class=""><span class="m_5168664405997347511Apple-style-span" style="border-collapse:separate;border-spacing:0px"><span class="m_5168664405997347511Apple-style-span" style="border-collapse:separate;border-spacing:0px"><div style="word-wrap:break-word" class=""><span class="m_5168664405997347511Apple-style-span" style="border-collapse:separate;text-align:-webkit-auto;border-spacing:0px"><span class="m_5168664405997347511Apple-style-span" style="border-collapse:separate;border-spacing:0px"><div style="word-wrap:break-word" class=""><div style="margin:0px" class=""><div style="margin:0px" class=""><font class="m_5168664405997347511Apple-style-span"><span style="font-size:12px" class="">— </span></font></div><div style="font-family: Helvetica; font-size: 14px; font-style: normal; font-variant-caps: normal; font-weight: normal; letter-spacing: normal; text-transform: none; white-space: normal; word-spacing: 0px; margin: 0px;" class=""><span class="m_5168664405997347511Apple-style-span" style="font-size:12px">Stefano Baroni - </span><span style="font-size:12px" class=""> SISSA, Trieste - </span><span class="m_5168664405997347511Apple-style-span" style="font-size:12px"><a href="http://stefano.baroni.me/" target="_blank" class="">http://stefano.baroni.me</a>, </span><span style="font-size:12px" class="">stefanobaroni (Skype) </span></div><div style="font-family: Helvetica; font-size: 14px; font-style: normal; font-variant-caps: normal; font-weight: normal; letter-spacing: normal; text-transform: none; white-space: normal; word-spacing: 0px; margin: 0px;" class=""><font class="m_5168664405997347511Apple-style-span" size="3"><span class="m_5168664405997347511Apple-style-span" style="font-size:12px"><br class=""></span></font></div></div></div></span></span></div></span></span></div><div style="font-family: Helvetica; font-size: 14px; font-style: normal; font-variant-caps: normal; font-weight: normal; letter-spacing: normal; text-transform: none; white-space: normal; word-spacing: 0px;" class=""><span style="font-variant-ligatures: normal; font-variant-caps: normal; font-variant-numeric: normal; font-variant-alternates: normal; font-variant-east-asian: normal; letter-spacing: normal; line-height: normal; text-align: start; text-indent: 0px; text-transform: none; white-space: normal; word-spacing: 0px; background-color: rgba(255, 255, 255, 0); font-size: 12px;" class="">And aren’t we all tired of those who claim to know the answer to life, death and the creation being so […] sensitive about their knowledge? [Stephen Fry]</span><div style="font-family: Helvetica; font-size: 14px; font-style: normal; font-variant-ligatures: normal; font-variant-caps: normal; font-variant-numeric: normal; font-variant-alternates: normal; font-variant-east-asian: normal; font-weight: normal; letter-spacing: normal; line-height: normal; text-align: start; text-indent: 0px; text-transform: none; white-space: normal; word-spacing: 0px;" class=""><span style="background-color:rgba(255,255,255,0)" class=""><br class=""></span></div><br class="m_5168664405997347511Apple-interchange-newline"></div></div></div><br class="m_5168664405997347511Apple-interchange-newline" style="font-family: Helvetica; font-size: 14px; font-style: normal; font-variant-ligatures: normal; font-variant-caps: normal; font-variant-numeric: normal; font-variant-alternates: normal; font-variant-east-asian: normal; font-weight: normal; letter-spacing: normal; line-height: normal; text-align: start; text-indent: 0px; text-transform: none; white-space: normal; word-spacing: 0px;"><br class="m_5168664405997347511Apple-interchange-newline"></div></div>
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<a href="https://lists.quantum-espresso.org/mailman/listinfo/users" rel="noreferrer" target="_blank" class="">https://lists.quantum-espresso.org/mailman/listinfo/users</a></blockquote></div><br clear="all" class=""><br class="">-- <br class=""><div dir="ltr" class="gmail_signature" data-smartmail="gmail_signature"><div dir="ltr" class=""><div class=""><div dir="ltr" class=""><div class=""><div dir="ltr" class=""><div class=""><div dir="ltr" class=""><div class=""><div dir="ltr" class=""><div class=""><span style="font-weight:800" class=""><br class=""></span></div><font style="font-weight:bold" size="4" class="">Chandler Bennett</font><div class="">NCSU Department of Physics<br class=""></div><div class="">Partners III Building, Rm 133</div><div class="">Phone: (919) 291-6597</div><div class=""><div class=""><div class=""><div class=""><a href="mailto:mcbennet@ncsu.edu" target="_blank" class="">mcbennet@ncsu.edu</a></div><div class=""><br class=""></div></div></div></div></div></div></div></div></div></div></div></div></div></div>
_______________________________________________<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="">
<span class="Apple-style-span" style="border-collapse: separate; font-variant-ligatures: normal; font-variant-position: normal; font-variant-numeric: normal; font-variant-alternates: normal; font-variant-east-asian: normal; line-height: normal; orphans: 2; text-indent: 0px; widows: 2; border-spacing: 0px;"><div style="word-wrap: break-word; -webkit-nbsp-mode: space; -webkit-line-break: after-white-space;" class=""><div class=""><div class=""><span class="Apple-style-span" style="border-collapse: separate; font-variant-ligatures: normal; font-variant-position: normal; font-variant-numeric: normal; font-variant-alternates: normal; font-variant-east-asian: normal; line-height: normal; orphans: 2; text-indent: 0px; widows: 2; border-spacing: 0px;"><span class="Apple-style-span" style="border-collapse: separate; font-variant-ligatures: normal; font-variant-position: normal; font-variant-numeric: normal; font-variant-alternates: normal; font-variant-east-asian: normal; line-height: normal; orphans: 2; text-indent: 0px; widows: 2; border-spacing: 0px;"><div style="word-wrap: break-word; -webkit-nbsp-mode: space; -webkit-line-break: after-white-space;" class=""><div class=""><span style="font-size: 12px;" class="">— </span></div><div style="word-wrap: break-word; -webkit-nbsp-mode: space; -webkit-line-break: after-white-space;" class=""><div style="word-wrap: break-word; -webkit-nbsp-mode: space; -webkit-line-break: after-white-space;" class=""><div style="word-wrap: break-word; -webkit-nbsp-mode: space; -webkit-line-break: after-white-space;" class=""><div style="word-wrap: break-word; -webkit-nbsp-mode: space; -webkit-line-break: after-white-space;" class=""><div style="word-wrap: break-word; -webkit-nbsp-mode: space; -webkit-line-break: after-white-space;" class=""><div class=""><div style="margin: 0px;" class=""><font class="Apple-style-span"><span style="font-size: 12px;" class="">Stefano Baroni - Trieste — </span><a href="http://stefano.baroni.me" style="color: rgb(0, 0, 0); font-family: Helvetica; font-size: 12px; font-style: normal; font-variant-caps: normal; font-weight: normal; letter-spacing: normal; text-transform: none; white-space: normal; word-spacing: 0px; -webkit-text-decorations-in-effect: none; -webkit-text-stroke-width: 0px;" class="">http://stefano.baroni.me</a><span style="font-size: 12px;" class=""> </span></font></div></div><div style="color: rgb(0, 0, 0); font-family: Helvetica; font-size: 14px; font-style: normal; font-variant-caps: normal; font-weight: normal; letter-spacing: normal; text-transform: none; white-space: normal; word-spacing: 0px; -webkit-text-decorations-in-effect: none; -webkit-text-stroke-width: 0px;" class=""><br class=""></div></div></div></div></div></div></div></span></span></div></div></div></span><br class="Apple-interchange-newline"><br class="Apple-interchange-newline">
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