[Pw_forum] band structure

[Hildebrand, Mariana]

Dear all,

thanks a lot for the help!

Mariana.


On 23 Nov 2015, at 12:56, Paolo Giannozzi <p.giannozzi at gmail.com<mailto:p.giannozzi at gmail.com>> wrote:

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 right).

Paolo

On Mon, Nov 23, 2015 at 12:24 PM, Hildebrand, Mariana <mariana.hildebrand13 at imperial.ac.uk<mailto: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:

http://www.tcm.phy.cam.ac.uk/~jry20/bands.html

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:


https://www.dropbox.com/sh/gtq8djtsew5h573/AABTzcqWMJ5iR9UMiTzEDFUYa?dl=0


Best wishes,
Mariana Hildebrand.





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--
Paolo Giannozzi, Dept. Chemistry&Physics&Environment,
Univ. Udine, via delle Scienze 208, 33100 Udine, Italy
Phone +39-0432-558216<tel:%2B39-0432-558216>, fax +39-0432-558222<tel:%2B39-0432-558222>
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