[Pw_forum] Fwd: band structure

[Ilya Ryabinkin]

Colleagues:
do you think it would be a good idea to add a graphene example two
./PW/examples? This would remove any further questions and helps
beginners.

--
Ilya

On Mon, Nov 23, 2015 at 7:56 AM, Paolo Giannozzi <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> 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, fax +39-0432-558222
>
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-- 
*******************************************************
                    Ilya Ryabinkin
                 Postdoctoral Scholar
          Physical and Environmental Sciences
           University of Toronto Scarborough
  http://www.utsc.utoronto.ca/~aizmaylov/Members.html
*******************************************************