<div dir="ltr">Hi<div><br></div><div>I have a question with the hybrid orbitals for the projection process. </div><div>1. for trigonal prismatic structure, a sd5 hybrid orbital is needed. However, I checked online, with almost no info found for the coefficient to linearly combine sd5 orbitals. There are some rules like sum(row^2)=1 sum(col^2)=1 or orthogonal. And some suggest group theory needed for the coefficient. Does anyone know the coefficient?</div><div><a href="https://en.wikipedia.org/wiki/Trigonal_prismatic_molecular_geometry">https://en.wikipedia.org/wiki/Trigonal_prismatic_molecular_geometry</a><br></div><div>2. After finding out the coef, it should be implemented in wannier90-2.0.1/pwscf/v5.0/pw2wannier90.f90 ? However, this seems to be working only with Quantum espresso?</div><img src="http://t.sidekickopen68.com/e1t/o/5/f18dQhb0S7ks8dDMPbW2n0x6l2B9gXrN7sKj6v4LCMTW2zGJXn8qjFH2W7N-3B24PCG1qf1KC01T01?si=6402233702285312&pi=d700c713-6e00-499d-a2b2-86d006d26748" style="display:none!important" height="1" width="1"></div><div class="gmail_extra"><br><div class="gmail_quote">On Tue, Jan 24, 2017 at 6:00 AM, <span dir="ltr"><<a href="mailto:wannier-request@quantum-espresso.org" target="_blank">wannier-request@quantum-espresso.org</a>></span> wrote:<br><blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex">Send Wannier mailing list submissions to<br>
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1. Why we use <a href="http://kmesh.pl" rel="noreferrer" target="_blank">kmesh.pl</a> in NSCF calculation? (fateme sadat Tabatabaei)<br>
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Message: 1<br>
Date: Tue, 24 Jan 2017 11:34:08 +0330<br>
From: fateme sadat Tabatabaei <<a href="mailto:tabatabaei69@gmail.com">tabatabaei69@gmail.com</a>><br>
To: <a href="mailto:wannier@quantum-espresso.org">wannier@quantum-espresso.org</a><br>
Subject: [Wannier] Why we use <a href="http://kmesh.pl" rel="noreferrer" target="_blank">kmesh.pl</a> in NSCF calculation?<br>
Message-ID:<br>
<CAOU-nVjcQ-AYX78yR_<wbr>8D8HO7r7rSFTkjQQ6qqhQ1FoG=<a href="mailto:gT6DAA@mail.gmail.com">gT6D<wbr>AA@mail.gmail.com</a>><br>
Content-Type: text/plain; charset=UTF-8<br>
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I think in QUANTUM-ESPRESSO the Monkhorest-Pack scheme of kpoint<br>
sampling is used for integration over the first Brillouin zone. Why we<br>
use <a href="http://kmesh.pl" rel="noreferrer" target="_blank">kmesh.pl</a> in NSCF calculation?<br>
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</blockquote></div><br><br clear="all"><div><br></div>-- <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><span style="text-align:-webkit-auto;border-collapse:separate;font-family:Helvetica"><span style="text-align:-webkit-auto;border-collapse:separate"><span style="text-align:-webkit-auto;border-collapse:separate"><span style="text-align:-webkit-auto;border-collapse:separate"><div style="color:rgb(136,136,136);font-family:arial,sans-serif"><div style="color:rgb(34,34,34);font-size:12.8000001907349px"><span style="text-align:-webkit-auto;border-collapse:separate;font-family:Helvetica"><span style="text-align:-webkit-auto;border-collapse:separate"><span style="text-align:-webkit-auto;border-collapse:separate"><span style="text-align:-webkit-auto;border-collapse:separate"><div style="color:rgb(136,136,136);font-family:arial,sans-serif"><span style="font-size:small;font-family:Helvetica;text-align:-webkit-auto;color:rgb(34,34,34)">Sincerely,</span></div><div style="color:rgb(136,136,136);font-family:arial,sans-serif"><span style="font-size:small;font-family:Helvetica;text-align:-webkit-auto;color:rgb(34,34,34)">Kuang-Chung Wang</span><br></div></span></span></span></span></div><div style="color:rgb(34,34,34);font-size:12.8000001907349px"><span style="text-align:-webkit-auto;border-collapse:separate;font-family:Helvetica"><span style="text-align:-webkit-auto;border-collapse:separate"><span style="text-align:-webkit-auto;border-collapse:separate"><span style="text-align:-webkit-auto;border-collapse:separate"><font size="2" color="#999999">Ph.D. Student||Electrical Engineering | Purdue U.<br>M.S. EE | NTU & UC Santa Barbara<div>B.S. Electrical Engineering| Nation Taiwan University</div></font></span></span></span></span></div></div></span></span></span></span></div></div></div></div></div></div></div></div></div>
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