[Pw_forum] Fwd: band structure
p.giannozzi at gmail.com
Mon Nov 23 13:56:55 CET 2015
Since the mentioned problem with graphene arises more often than not, I put
an example of input data for graphene here:
http://www.quantum-espresso.org/faq/input-data/#3.8* (*I hope nobody will
take offence for the joke in
http://www.quantum-espresso.org/faq/self-consistency/#6.15: it actually
took me some time to get both the atomic positions and the k-point list
On Mon, Nov 23, 2015 at 12:24 PM, Hildebrand, Mariana <
mariana.hildebrand13 at imperial.ac.uk> wrote:
> Dear all,
> I know there have been loads of posts about this topic before and I looked
> through them for the past 2 weeks.
> 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,
> optimisation of lattice parameter etc) and now attempt to calculate the
> band structure.
> 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).
> 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:
> 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:
> Best wishes,
> Mariana Hildebrand.
> Pw_forum mailing list
> Pw_forum at pwscf.org
Paolo Giannozzi, Dept. Chemistry&Physics&Environment,
Univ. Udine, via delle Scienze 208, 33100 Udine, Italy
Phone +39-0432-558216, fax +39-0432-558222
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