<div dir="ltr">It looks same (in shape). I selected lattice type F and applied strain. Only symmetry operations reduce to 16 from 48 (for bulk Si). Also I kept the volume constant for every value of strain.</div><div class="gmail_extra"><br><div class="gmail_quote">On Thu, Dec 10, 2015 at 11:29 AM, Fecher, Gerhard <span dir="ltr"><<a href="mailto:fecher@uni-mainz.de" target="_blank">fecher@uni-mainz.de</a>></span> wrote:<br><blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex">Did you check how the Brillouin zone looks like in the tetragonal case after you applied the strain ?<br>
Is your k-path that you used for the xmgrace plot the one that you like to have to find the correct gap ?<br>
<br>
Ciao<br>
Gerhard<br>
<br>
DEEP THOUGHT in D. Adams; Hitchhikers Guide to the Galaxy:<br>
"I think the problem, to be quite honest with you,<br>
is that you have never actually known what the question is."<br>
<br>
====================================<br>
Dr. Gerhard H. Fecher<br>
Institut of Inorganic and Analytical Chemistry<br>
Johannes Gutenberg - University<br>
55099 Mainz<br>
and<br>
Max Planck Institute for Chemical Physics of Solids<br>
01187 Dresden<br>
________________________________________<br>
Von: <a href="mailto:wien-bounces@zeus.theochem.tuwien.ac.at">wien-bounces@zeus.theochem.tuwien.ac.at</a> [<a href="mailto:wien-bounces@zeus.theochem.tuwien.ac.at">wien-bounces@zeus.theochem.tuwien.ac.at</a>] im Auftrag von Muhammad Sajjad [<a href="mailto:sajjadpu@gmail.com">sajjadpu@gmail.com</a>]<br>
Gesendet: Donnerstag, 10. Dezember 2015 09:19<br>
An: A Mailing list for WIEN2k users<br>
Betreff: Re: [Wien] Correct band gap value<br>
<span class=""><br>
Manually means I opened the band structure in xmgrace then simply clicked on the CBM and the went to the text editor to read the exact lowest value. I am simply using Silicon (with 2% strain) and the plot is along W L G X W.<br>
<br>
</span><span class="">On Thu, Dec 10, 2015 at 10:35 AM, <<a href="mailto:tran@theochem.tuwien.ac.at">tran@theochem.tuwien.ac.at</a><mailto:<a href="mailto:tran@theochem.tuwien.ac.at">tran@theochem.tuwien.ac.at</a>>> wrote:<br>
What does "manually" mean? If it means band structure plotting, then<br>
probably the VBM and/or CBM is not along the path in the Brillouin zone<br>
that you chose.<br>
<br>
F. Tran<br>
<br>
<br>
On Thu, 10 Dec 2015, Muhammad Sajjad wrote:<br>
<br>
I selected 2000 k-points. grep GAP *.scf gives 0.923 eV while manually I<br>
found VBM at 0.0 eV and CBM at 1.10023 eV. So which one should be correct?<br>
<br>
</span><span class="">On Thu, Dec 10, 2015 at 12:20 AM, <<a href="mailto:tran@theochem.tuwien.ac.at">tran@theochem.tuwien.ac.at</a><mailto:<a href="mailto:tran@theochem.tuwien.ac.at">tran@theochem.tuwien.ac.at</a>>> wrote:<br>
If your k-mesh is not dense enough such that there is no k-point<br>
at the VBM and/or CBM or close to, then :GAP will be larger than<br>
the band gap from a band structure.<br>
<br>
F. Tran<br>
<br>
On Wed, 9 Dec 2015, Muhammad Sajjad wrote:<br>
<br>
Dear AllDoes the command "grep GAP *.scf" gives<br>
correct band gap value? as when I found the bottom<br>
of conduction band in xmgrace it is higher. (bottom<br>
of CB is<br>
read correctly by opening the plot in xmgrace and<br>
then read the date by editing in text editor).<br>
<br>
--<br>
Kind Regards<br>
Muhammad Sajjad<br>
Post Doctoral Fellow<br>
KAUST, KSA.<br>
<br>
<br>
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KAUST, KSA.<br>
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KAUST, KSA.<br>
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</div></div></blockquote></div><br><br clear="all"><div><br></div>-- <br><div class="gmail_signature"><div dir="ltr"><div>Kind Regards</div><div>Muhammad Sajjad </div><div>Post Doctoral Fellow</div><div>KAUST, KSA.</div></div></div>
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