<div dir="ltr"><div><div>Thank you very much for your suggestions!<br><br></div>I decided to modify epsilon.f90 and print dipole(3, band1, band2) where the transition is from band1 to band2.<br></div>The obtained result is:<br><div>  8.695067260689045E-012  1.044954296436192E-011  1.429913106848046E-005<br><br></div><div>I want to ask about the unit of this dipole? Is it the a.u.?<br></div><div>If so, the largest component of this dipole is ~3.63 E-5 Debye, in the z-direction. Is it pretty small?<br><br></div><div>Bests,<br></div><div>Huy<br></div></div><div class="gmail_extra"><br><div class="gmail_quote">On Wed, Feb 15, 2017 at 10:08 AM, Jia Chen <span dir="ltr"><<a href="mailto:jiachenchem@gmail.com" target="_blank">jiachenchem@gmail.com</a>></span> wrote:<br><blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex"><div dir="ltr">Hi Huy Pham,<div><br></div><div>Another option is to use epsilon.x. You can simply modify the epsilon.f90 and print dipole(3, nbnd, nbnd)</div><div><br></div><div>Cheers</div></div><div class="gmail_extra"><br><div class="gmail_quote"><div><div class="h5">On Tue, Feb 14, 2017 at 7:19 PM, Huy Pham <span dir="ltr"><<a href="mailto:pchuy1906@gmail.com" target="_blank">pchuy1906@gmail.com</a>></span> wrote:<br></div></div><blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex"><div><div class="h5"><div dir="ltr"><div><div>Dear QE users,<br><br>I want to calculate the transition dipole moment between conduction and valence bands for an isolated molecule using QE. I searched the forum but didn't find much information.<br>Can anyone give me some suggestions?<br clear="all"><br></div>Thanks,<br></div>Huy<span class="m_-8762279779320555176HOEnZb"><font color="#888888"><br><div><div><br>-- <br><div class="m_-8762279779320555176m_1589760206736460778gmail_signature"><div dir="ltr"><div><div dir="ltr"><div><div dir="ltr"><div><div dir="ltr"><div><div dir="ltr"><div><div dir="ltr"><div><div dir="ltr"><div><div dir="ltr"><div><div dir="ltr"><font size="2"><span style="font-family:arial,helvetica,sans-serif">Huy Pham, <span>PhD<br></span></span></font></div><div><font size="2"><span style="font-family:arial,helvetica,sans-serif"><span>Postdoctoral Researcher<br></span></span></font></div><div dir="ltr"><div style="color:rgb(0,0,0);font-style:normal;font-variant: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"><font size="2"><span style="font-family:arial,helvetica,sans-serif">Department of Chemistry and Biochemistry<br>University of California, San Diego</span></font></div><div style="color:rgb(0,0,0);font-style:normal;font-variant: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"><font size="2"><span style="font-family:arial,helvetica,sans-serif">9500 Gilman Drive</span></font></div><div style="color:rgb(0,0,0);font-style:normal;font-variant: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"><font size="2"><span style="font-family:arial,helvetica,sans-serif">Urey Hall 4205</span></font></div><div style="color:rgb(0,0,0);font-style:normal;font-variant: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"><font size="2"><span style="font-family:arial,helvetica,sans-serif">La Jolla, CA 92093</span></font></div><font size="2"><span style="font-family:arial,helvetica,sans-serif">E-mail: <br><a href="mailto:pchuy1906@gmail.com" target="_blank">pchuy1906@gmail.com</a> <br></span></font><br></div></div></div></div></div></div></div></div></div></div></div></div></div></div></div></div></div></div>
</div></div></font></span></div>
<br></div></div><span class="">______________________________<wbr>_________________<br>
Pw_forum mailing list<br>
<a href="mailto:Pw_forum@pwscf.org" target="_blank">Pw_forum@pwscf.org</a><br>
<a href="http://pwscf.org/mailman/listinfo/pw_forum" rel="noreferrer" target="_blank">http://pwscf.org/mailman/listi<wbr>nfo/pw_forum</a><br></span></blockquote></div><br></div>
<br>______________________________<wbr>_________________<br>
Pw_forum mailing list<br>
<a href="mailto:Pw_forum@pwscf.org">Pw_forum@pwscf.org</a><br>
<a href="http://pwscf.org/mailman/listinfo/pw_forum" rel="noreferrer" target="_blank">http://pwscf.org/mailman/<wbr>listinfo/pw_forum</a><br></blockquote></div><br><br clear="all"><br>-- <br><div 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><div dir="ltr"><div><div dir="ltr"><div><div dir="ltr"><div><div dir="ltr"><font size="2"><span style="font-family:arial,helvetica,sans-serif">Huy Pham, <span>PhD<br></span></span></font></div><div><font size="2"><span style="font-family:arial,helvetica,sans-serif"><span>Postdoctoral Researcher<br></span></span></font></div><div dir="ltr"><div style="color:rgb(0,0,0);font-style:normal;font-variant: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"><font size="2"><span style="font-family:arial,helvetica,sans-serif">Department of Chemistry and Biochemistry<br>University of California, San Diego</span></font></div><div style="color:rgb(0,0,0);font-style:normal;font-variant: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"><font size="2"><span style="font-family:arial,helvetica,sans-serif">9500 Gilman Drive</span></font></div><div style="color:rgb(0,0,0);font-style:normal;font-variant: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"><font size="2"><span style="font-family:arial,helvetica,sans-serif">Urey Hall 4205</span></font></div><div style="color:rgb(0,0,0);font-style:normal;font-variant: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"><font size="2"><span style="font-family:arial,helvetica,sans-serif">La Jolla, CA 92093</span></font></div><font size="2"><span style="font-family:arial,helvetica,sans-serif">E-mail: <br><a href="mailto:pchuy1906@gmail.com" target="_blank">pchuy1906@gmail.com</a> <br></span></font><br></div></div></div></div></div></div></div></div></div></div></div></div></div></div></div></div></div></div>
</div>