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Dear all,
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<div class="">thanks a lot for the help! </div>
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<div class="">Mariana.</div>
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<div class="">On 23 Nov 2015, at 12:56, Paolo Giannozzi <<a href="mailto:p.giannozzi@gmail.com" class="">p.giannozzi@gmail.com</a>> wrote:</div>
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<div class="">Since the mentioned problem with graphene arises more often than not, I put an example of input data for graphene here:
<a href="http://www.quantum-espresso.org/faq/input-data/#3.8" target="_blank" class="">
http://www.quantum-espresso.org/faq/input-data/#3.8</a><i class=""> (</i>I hope nobody will take offence for the joke in
<a href="http://www.quantum-espresso.org/faq/self-consistency/#6.15" target="_blank" class="">
http://www.quantum-espresso.org/faq/self-consistency/#6.15</a>: it actually took me some time to get both the atomic positions and the k-point list right).<br class="">
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<div class="gmail_quote">On Mon, Nov 23, 2015 at 12:24 PM, Hildebrand, Mariana <span dir="ltr" class="">
<<a href="mailto:mariana.hildebrand13@imperial.ac.uk" target="_blank" class="">mariana.hildebrand13@imperial.ac.uk</a>></span> wrote:<br class="">
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<div style="word-wrap:break-word" class="">Dear all,
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<div class="">I know there have been loads of posts about this topic before and I looked through them for the past 2 weeks.</div>
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<div class="">In the course of my PhD (which I just started) I am looking at band gap tuning in graphene. So I just benchmarked graphene (cutoff energy, k-point,</div>
<div class="">optimisation of lattice parameter etc) and now attempt to calculate the band structure.</div>
<div class="">However, I constantly obtain a band gap when I should see the characteristic Dirac point in K. So I checked if I use enough vacuum space, enough k-points, how the pseudopotential influences the band structure, which unit cell/lattice vectors quantum
espresso is using so that I give the high symmetry points in the correct positions (I tried different positions for the high symmetry points) and also used the k-point path generator of xcrysden (the k-point path obtained with that is used in the input files
I attached).</div>
<div class="">I should mention that I use the following script for the generation of band structures and have successfully used it before on Au(111) surfaces:</div>
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<div class=""><a href="http://www.tcm.phy.cam.ac.uk/~jry20/bands.html" target="_blank" class="">http://www.tcm.phy.cam.ac.uk/~jry20/bands.html</a></div>
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<div class="">As already mentioned, please find my latest in and output files as well as the script and README file for the script I am using to generate band structures with quantum espresso in the following shared dropbox folder:</div>
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<div class=""><a href="https://www.dropbox.com/sh/gtq8djtsew5h573/AABTzcqWMJ5iR9UMiTzEDFUYa?dl=0" target="_blank" class="">https://www.dropbox.com/sh/gtq8djtsew5h573/AABTzcqWMJ5iR9UMiTzEDFUYa?dl=0</a></div>
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<div class="">Best wishes,</div>
<div class="">Mariana Hildebrand.</div>
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<div dir="ltr" class=""><span class=""><span class=""><font color="#888888" class="">Paolo Giannozzi, Dept. Chemistry&Physics&Environment,<br class="">
Univ. Udine, via delle Scienze 208, 33100 Udine, Italy<br class="">
Phone <a href="tel:%2B39-0432-558216" value="+390432558216" target="_blank" class="">
+39-0432-558216</a>, fax <a href="tel:%2B39-0432-558222" value="+390432558222" target="_blank" class="">
+39-0432-558222</a></font></span></span></div>
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