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
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