<html>
<head>
<meta content="text/html; charset=UTF-8" http-equiv="Content-Type">
</head>
<body bgcolor="#FFFFFF" text="#000000">
<p>Si has a indirect band gap, so, you might want to check the
smallest gap in your calculation instead of at K point, I guess.<br>
</p>
<br>
<div class="moz-cite-prefix">On 2016/11/4 17:28, Максим Арсентьев
wrote:<br>
</div>
<blockquote
cite="mid:CAJ_PVd+EyV1SR=yYxqJU4asUmjGh67Bp62PQnx=z+_QR6kmFfw@mail.gmail.com"
type="cite">Hi my old friend,
<div><br>
</div>
<div>You are now on QE forum, as I know GW in abinit allows get
correct band gap. Which approximation do the authors use?<br>
<br>
пятница, 4 ноября 2016 г. пользователь Andrey Chibisov написал:<br>
<blockquote class="gmail_quote" style="margin:0 0 0
.8ex;border-left:1px #ccc solid;padding-left:1ex">Dear
Colleagues,<br>
I can not get the correct band gap for silicene.<br>
I used the pseudopotential and all the parameters as in the
work Appl. Phys. Lett. 106, 183107 (2015) (<a
moz-do-not-send="true"
href="http://dx.doi.org/10.1063/1.4919885" target="_blank">http://dx.doi.org/10.1063/1.<wbr>4919885</a>).<br>
Please help me with pseudopotential.<br>
With ''Si.rel-pbesol-n-rrkjus-psl.<wbr>0.1.UPF''
pseudopotential I got the band gap about 0.7 eV in K point,
but according to work Appl. Phys. Lett. 106, 183107 it was 1.5
meV.<br>
<br>
--<br>
Best regards,<br>
Andrey Chibisov. Ph.D.<br>
Numerical method of mathematical physics Laboratory,<br>
Computational Center, Russian Academy of Sciences.<br>
Khabarovsk, Russia<br>
Web page: <a moz-do-not-send="true"
href="https://www.researchgate.net/profile/A_Chibisov"
target="_blank">https://www.<wbr>researchgate.net/profile/A_<wbr>Chibisov</a><br>
<a moz-do-not-send="true"
href="http://ru.linkedin.com/pub/andrey-chibisov/55/253/986/en"
target="_blank">http://ru.linkedin.com/pub/<wbr>andrey-chibisov/55/253/986/en</a><br>
______________________________<wbr>_________________<br>
Pw_forum mailing list<br>
<a moz-do-not-send="true" href="javascript:;"
onclick="_e(event, 'cvml', 'Pw_forum@pwscf.org')">Pw_forum@pwscf.org</a><br>
<a moz-do-not-send="true"
href="http://pwscf.org/mailman/listinfo/pw_forum"
target="_blank">http://pwscf.org/mailman/<wbr>listinfo/pw_forum</a></blockquote>
</div>
<br>
<br>
-- <br>
<div dir="ltr">
<div>
<div dir="ltr">
<div>Best wishes,</div>
<div>Maxim Arsent'ev, Ph.D. (Chemistry)</div>
<div>Laboratory of research of nanostructures</div>
<div>Institute of Silicate Chemistry of RAS</div>
</div>
</div>
</div>
<br>
<br>
<fieldset class="mimeAttachmentHeader"></fieldset>
<br>
<pre wrap="">_______________________________________________
Pw_forum mailing list
<a class="moz-txt-link-abbreviated" href="mailto:Pw_forum@pwscf.org">Pw_forum@pwscf.org</a>
<a class="moz-txt-link-freetext" href="http://pwscf.org/mailman/listinfo/pw_forum">http://pwscf.org/mailman/listinfo/pw_forum</a></pre>
</blockquote>
<br>
</body>
</html>