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 <[email protected]> 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 > <[email protected]> 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. >> >> >> >> >> >> >> _______________________________________________ >> Pw_forum mailing list >> [email protected] >> http://pwscf.org/mailman/listinfo/pw_forum > > > > > -- > Paolo Giannozzi, Dept. Chemistry&Physics&Environment, > Univ. Udine, via delle Scienze 208, 33100 Udine, Italy > Phone +39-0432-558216, fax +39-0432-558222 > > _______________________________________________ > Pw_forum mailing list > [email protected] > http://pwscf.org/mailman/listinfo/pw_forum -- ******************************************************* Ilya Ryabinkin Postdoctoral Scholar Physical and Environmental Sciences University of Toronto Scarborough http://www.utsc.utoronto.ca/~aizmaylov/Members.html ******************************************************* _______________________________________________ Pw_forum mailing list [email protected] http://pwscf.org/mailman/listinfo/pw_forum
