<div dir="ltr">Possibly it is being predicted as metallic, yes. What is the best/fastest strategy to confirm this in QE? <br></div><br><div class="gmail_quote"><div dir="ltr">On Fri, Aug 10, 2018 at 10:41 AM Stefano Baroni <<a href="mailto:baroni@sissa.it">baroni@sissa.it</a>> wrote:<br></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">Most likely because they are exceedingly large. are you sure that your system is an insulator? (both in Nature and in DFT!) — Stefano<br><div><br><blockquote type="cite"><div>On 10 Aug 2018, at 15:58, Chandler Bennett <<a href="mailto:mcbennet@ncsu.edu" target="_blank">mcbennet@ncsu.edu</a>> wrote:</div><br class="m_5168664405997347511Apple-interchange-newline"><div><div dir="ltr"><div>I am attempting to run ph.x on a converged scf calculation (geometry taken from a converged vc-relax run).</div><div><br></div><div>However, for the dielectric tensor, I see the following</div><div><br></div><div>************************          1.615397406741         -0.000000000000<br>          1.211548055056************************         -0.000000000139<br>          0.000000000121          0.000000000209        291.291652303297<br></div><div><br></div><div>Can someone help me understand why some of the matrix elements are not being printed correctly?<br></div><div><br> </div><div><br>-- <br><div dir="ltr" class="m_5168664405997347511gmail_signature"><div dir="ltr"><div><div dir="ltr"><div><div dir="ltr"><div><div dir="ltr"><div><div dir="ltr"><div><span style="font-weight:800"><br></span></div><font style="font-weight:bold" size="4">Chandler Bennett</font><div>NCSU Department of Physics<br></div><div>Partners III Building, Rm 133</div><div>Phone: (919) 291-6597</div><div><div><div><div><a href="mailto:mcbennet@ncsu.edu" target="_blank">mcbennet@ncsu.edu</a></div><div><br></div></div></div></div></div></div></div></div></div></div></div></div></div></div></div></div>
_______________________________________________<br>users mailing list<br><a href="mailto:users@lists.quantum-espresso.org" target="_blank">users@lists.quantum-espresso.org</a><br><a href="https://lists.quantum-espresso.org/mailman/listinfo/users" target="_blank">https://lists.quantum-espresso.org/mailman/listinfo/users</a></div></blockquote></div><br><div>
<div style="color:rgb(0,0,0);letter-spacing:normal;text-align:start;text-indent:0px;text-transform:none;white-space:normal;word-spacing:0px;word-wrap:break-word"><div style="text-align:start;text-indent:0px;word-wrap:break-word"><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"><div style="word-wrap:break-word"><div style="word-wrap:break-word"><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"><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"><div style="margin:0px"><div style="margin:0px"><font class="m_5168664405997347511Apple-style-span"><span style="font-size:12px">— </span></font></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;margin:0px"><span class="m_5168664405997347511Apple-style-span" style="font-size:12px">Stefano Baroni - </span><span style="font-size:12px"> SISSA, Trieste - </span><span class="m_5168664405997347511Apple-style-span" style="font-size:12px"><a href="http://stefano.baroni.me/" target="_blank">http://stefano.baroni.me</a>, </span><span style="font-size:12px">stefanobaroni (Skype) </span></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;margin:0px"><font class="m_5168664405997347511Apple-style-span" size="3"><span class="m_5168664405997347511Apple-style-span" style="font-size:12px"><br></span></font></div></div></div></span></span></div></span></span></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"><span style="color:rgb(0,0,0);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">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="color:rgb(0,0,0);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"><span style="background-color:rgba(255,255,255,0)"><br></span></div><br class="m_5168664405997347511Apple-interchange-newline"></div></div></div><br class="m_5168664405997347511Apple-interchange-newline" style="color:rgb(0,0,0);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">https://lists.quantum-espresso.org/mailman/listinfo/users</a></blockquote></div><br clear="all"><br>-- <br><div dir="ltr" class="gmail_signature" data-smartmail="gmail_signature"><div dir="ltr"><div><div dir="ltr"><div><div dir="ltr"><div><div dir="ltr"><div><div dir="ltr"><div><span style="font-weight:800"><br></span></div><font style="font-weight:bold" size="4">Chandler Bennett</font><div>NCSU Department of Physics<br></div><div>Partners III Building, Rm 133</div><div>Phone: (919) 291-6597</div><div><div><div><div><a href="mailto:mcbennet@ncsu.edu" target="_blank">mcbennet@ncsu.edu</a></div><div><br></div></div></div></div></div></div></div></div></div></div></div></div></div></div>