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<p>Dear Paolo</p>
<p>Thanks for your comments<br>
</p>
<br>
<div class="moz-cite-prefix">On 08/13/2016 11:40 AM, Paolo Giannozzi
wrote:<br>
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cite="mid:CAPMgbCvWJtweWBVmNyo86F1OPafsKTUYoYTFzVrjT9Fc2LPZ0g@mail.gmail.com"
type="cite">
<p dir="ltr">The first two questions have been asked and answered
over and over again, even recently. Some explanations can be
found in file PW/EXX_example/README. Noncollinear magnetization
is implemented with hybrid functional. I don't know about
spin-orbit, though.<br>
Paolo</p>
<div class="gmail_extra"><br>
<div class="gmail_quote">Il 13/ago/2016 12:56 AM, "MSaqlain"
<<a moz-do-not-send="true"
href="mailto:saqlain@bilkent.edu.tr">saqlain@bilkent.edu.tr</a>>
ha scritto:<br type="attribution">
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<p> </p>
<pre><font face="Times New Roman, Times, serif" size="+1">Dear all.
I am asking the question again as I was unable to find reply to my previous post.</font></pre>
<pre><font face="Times New Roman, Times, serif" size="+1">Can any please me guide me on how to calculate the band structure and band gap of a material using hybrid calculations? I have a few questions.
1. How do we perform an NSCF calculation in hybrid scheme (as far as I know, It is NOT implemented in QE yet)
2. If NSCF is not done in hybrid scheme, how do we represent the k-path for band structure and how the band structure is evaluated?
3. How do spin-orbit coupling, SOC, is exploited and what are prerequisites for doing hybrid calculations including SOC?
I shall be highly indebted for help.
Regards
msaqlain
Bilkent Uni. Ankara</font></pre>
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